3-(Aminomethyl)-2,4-dimethyl-3-pentanethiol C8H19NS structure

C8H19NS structure
Molecular Formula C8H19NS
Average mass 161.308 Da
Density 0.9±0.1 g/cm3
Boiling Point 208.6±23.0 °C at 760 mmHg
Flash Point 80.0±22.6 °C
Molar Refractivity 50.4±0.3 cm3
Polarizability 20.0±0.5 10-24cm3
Surface Tension 30.6±3.0 dyne/cm
Molar Volume 179.1±3.0 cm3

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

Density: 0.9±0.1 g/cm3
Boiling Point: 208.6±23.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.5±3.0 kJ/mol
Flash Point: 80.0±22.6 °C
Index of Refraction: 1.475
Molar Refractivity: 50.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.48
ACD/LogD (pH 5.5): -0.71
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.70
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 11.61
Polar Surface Area: 65 Å2
Polarizability: 20.0±0.5 10-24cm3
Surface Tension: 30.6±3.0 dyne/cm
Molar Volume: 179.1±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) = 2.48
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 203.99 (Adapted Stein & Brown method)
Melting Pt (deg C): 2.17 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.295 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 5192
log Kow used: 2.48 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3791.3 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Aliphatic Amines
Thiols(mercaptans)
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 1.95E-006 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 1.206E-005 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.48 (KowWin est)
Log Kaw used: -4.098 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.578
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6407
Biowin2 (Non-Linear Model) : 0.5262
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6550 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5048 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2829
Biowin6 (MITI Non-Linear Model): 0.1533
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0551
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): 36.1 Pa (0.271 mm Hg)
Log Koa (Koawin est ): 6.578
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.3E-008 
Octanol/air (Koa) model: 9.29E-007 
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3E-006 
Mackay model : 6.64E-006 
Octanol/air (Koa) model: 7.43E-005 
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 69.6255 E-12 cm3/molecule-sec
Half-Life = 0.154 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.843 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 4.82E-006 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 731.3
Log Koc: 2.864 
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 = 1.213 (BCF = 16.34)
log Kow used: 2.48 (estimated)
Volatilization from Water:
Henry LC: 1.95E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 382.6 hours (15.94 days)
Half-Life from Model Lake : 4281 hours (178.4 days)
Removal In Wastewater Treatment:
Total removal: 3.15 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.94 percent
Total to Air: 0.11 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.19 3.69 1000 
Water 23.5 900 1000 
Soil 76.1 1.8e+003 1000 
Sediment 0.186 8.1e+003 0 
Persistence Time: 921 hr

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