1-Phenyl-2-propene-1-thiol C9H10S structure

C9H10S structure
Molecular Formula C9H10S
Average mass 150.241 Da
Density 1.0±0.1 g/cm3
Boiling Point 224.7±9.0 °C at 760 mmHg
Flash Point 88.6±8.9 °C
Molar Refractivity 48.1±0.3 cm3
Polarizability 19.1±0.5 10-24cm3
Surface Tension 35.6±3.0 dyne/cm
Molar Volume 148.6±3.0 cm3

Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 224.7±9.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.2±3.0 kJ/mol
Flash Point: 88.6±8.9 °C
Index of Refraction: 1.560
Molar Refractivity: 48.1±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.35
ACD/LogD (pH 5.5): 3.02
ACD/BCF (pH 5.5): 116.86
ACD/KOC (pH 5.5): 1051.03
ACD/LogD (pH 7.4): 3.02
ACD/BCF (pH 7.4): 115.78
ACD/KOC (pH 7.4): 1041.34
Polar Surface Area: 39 Å2
Polarizability: 19.1±0.5 10-24cm3
Surface Tension: 35.6±3.0 dyne/cm
Molar Volume: 148.6±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 3.26
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 225.67 (Adapted Stein & Brown method)
Melting Pt (deg C): -8.87 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0978 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 125.4
log Kow used: 3.26 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 28.024 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Thiols(mercaptans)
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 2.77E-004 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 1.542E-004 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.26 (KowWin est)
Log Kaw used: -1.946 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.206
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8041
Biowin2 (Non-Linear Model) : 0.9355
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8892 (weeks )
Biowin4 (Primary Survey Model) : 3.6359 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3151
Biowin6 (MITI Non-Linear Model): 0.2967
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3896
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 12.2 Pa (0.0917 mm Hg)
Log Koa (Koawin est ): 5.206
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.45E-007 
Octanol/air (Koa) model: 3.94E-008 
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 8.86E-006 
Mackay model : 1.96E-005 
Octanol/air (Koa) model: 3.16E-006 
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 78.5579 E-12 cm3/molecule-sec
Half-Life = 0.136 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.634 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec
Half-Life = 0.955 Days (at 7E11 mol/cm3)
Half-Life = 22.920 Hrs
Fraction sorbed to airborne particulates (phi): 1.42E-005 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 1579
Log Koc: 3.198 
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 1.807 (BCF = 64.17)
log Kow used: 3.26 (estimated)
Volatilization from Water:
Henry LC: 0.000277 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.842 hours
Half-Life from Model Lake : 144.7 hours (6.029 days)
Removal In Wastewater Treatment:
Total removal: 18.75 percent
Total biodegradation: 0.13 percent
Total sludge adsorption: 7.98 percent
Total to Air: 10.64 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.451 2.86 1000 
Water 19.7 360 1000 
Soil 79.3 720 1000 
Sediment 0.541 3.24e+003 0 
Persistence Time: 404 hr

Click to predict properties on the Chemicalize site

Get access to
knowledge base

MOney Back
Guarantee
No Hidden
Charges
Unlimited
Knowledge base
Become a Member