Propanebis(thioamide) C3H6N2S2 structure

C3H6N2S2 structure
Molecular Formula C3H6N2S2
Average mass 134.223 Da
Density 1.4±0.1 g/cm3
Boiling Point 296.9±50.0 °C at 760 mmHg
Flash Point 133.4±30.1 °C
Molar Refractivity 37.6±0.3 cm3
Polarizability 14.9±0.5 10-24cm3
Surface Tension 101.4±3.0 dyne/cm
Molar Volume 95.4±3.0 cm3

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

Density: 1.4±0.1 g/cm3
Boiling Point: 296.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.7±3.0 kJ/mol
Flash Point: 133.4±30.1 °C
Index of Refraction: 1.718
Molar Refractivity: 37.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 4
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.60
ACD/LogD (pH 5.5): -0.23
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 17.82
ACD/LogD (pH 7.4): -0.23
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 17.82
Polar Surface Area: 116 Å2
Polarizability: 14.9±0.5 10-24cm3
Surface Tension: 101.4±3.0 dyne/cm
Molar Volume: 95.4±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) = -2.49
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 261.82 (Adapted Stein & Brown method)
Melting Pt (deg C): 73.01 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00509 (Modified Grain method)
Subcooled liquid VP: 0.0145 mm Hg (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 5.791e+005
log Kow used: -2.49 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4.4587e+005 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 5.64E-010 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 1.552E-009 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -2.49 (KowWin est)
Log Kaw used: -7.637 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.147
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1039
Biowin2 (Non-Linear Model) : 0.9985
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7942 (weeks )
Biowin4 (Primary Survey Model) : 4.0650 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6155
Biowin6 (MITI Non-Linear Model): 0.7010
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2737
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 1.93 Pa (0.0145 mm Hg)
Log Koa (Koawin est ): 5.147
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.55E-006 
Octanol/air (Koa) model: 3.44E-008 
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 5.6E-005 
Mackay model : 0.000124 
Octanol/air (Koa) model: 2.75E-006 
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 43.4130 E-12 cm3/molecule-sec
Half-Life = 0.246 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.957 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 9.01E-005 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 1.217
Log Koc: 0.085 
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 = 0.500 (BCF = 3.162)
log Kow used: -2.49 (estimated)
Volatilization from Water:
Henry LC: 5.64E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.203E+006 hours (5.011E+004 days)
Half-Life from Model Lake : 1.312E+007 hours (5.466E+005 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.75 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0131 5.91 1000 
Water 39.1 360 1000 
Soil 60.8 720 1000 
Sediment 0.0716 3.24e+003 0 
Persistence Time: 572 hr

Click to predict properties on the Chemicalize site

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