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CAS 2312-35-8 Propargite solution, 1.00mg/ml molecular structure lightbox
CAS RN: 2312-35-8

Propargite solution, 1.00mg/ml

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2312-35-8 / [2-(4-tert-butylphenoxy)cyclohexyl] prop-2-ynyl sulfite

Standard CAS: 2312-35-8 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
2312-35-8
Multi CAS
No
Molecular Formula
C19H26O4S
Molecular Weight
350.500000
Exact Mass
350.155180
SMILES
CC(C)(C)C1=CC=C(C=C1)OC2CCCCC2OS(=O)OCC#C
InChI
InChI=1S/C19H26O4S/c1-5-14-21-24(20)23-18-9-7-6-8-17(18)22-16-12-10-15(11-13-16)19(2,3)4/h1,10-13,17-18H,6-9,14H2,2-4H3
InChIKey
ZYHMJXZULPZUED-UHFFFAOYSA-N

Physical Properties

Boiling Point
Decomposes. (USCG, 1999) Decomposes at about 200 °C prior to boiling
Density
1.085 to 1.115 at 68 °F (USCG, 1999) 1.10 at 20 °C
Physical Description
Propargite is a dark colored liquid. It is a wettable powder or water emulsifiable liquid. It can cause illness by inhalation, skin absorption and/or ingestion. The primary hazard is the threat to the environment. Immediate steps should be taken to limit its spread to the environment. Since it is a liquid it can easily penetrate the soil and contaminate groundwater and nearby streams. It is used as a pesticide. Practically insoluble in water (10.5 mg/L). Used as an acaricide. Viscous liquid; [Merck Index] Brownish-yellow oily liquid; [HSDB] Light to dark brown viscous liquid; Formulated as emulsifiable concentrate liquid and wettable powder; [Reference #1] Omite 579 EW: Off-white liquid; [EFSA] Brown liquid
Appearance
Brownish-yellow, oily viscous liquid (tech.) Light to dark brown viscous liquid
State
Liquid

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
6
Fraction Csp3
0.58
Rotatable bonds
6
H-bond acceptors
4
Molar refractivity
95.83
TPSA
44.76

LogP / Solubility

WLOGP
3.92
MLOGP
3.47
XLogP3
5
Consensus LogP
4.13
Log S (ESOL)
-4.27
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.26
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.91
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.08

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4

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