4,4′-Thiodianiline C12H12N2S structure

C12H12N2S structure
Molecular Formula C12H12N2S
Average mass 216.302 Da
Density 1.3±0.1 g/cm3
Boiling Point 464.8±30.0 °C at 760 mmHg
Flash Point 234.9±24.6 °C
Molar Refractivity 66.7±0.4 cm3
Polarizability 26.4±0.5 10-24cm3
Surface Tension 64.8±5.0 dyne/cm
Molar Volume 171.2±5.0 cm3

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

Density: 1.3±0.1 g/cm3
Boiling Point: 464.8±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.6±3.0 kJ/mol
Flash Point: 234.9±24.6 °C
Index of Refraction: 1.707
Molar Refractivity: 66.7±0.4 cm3
#H bond acceptors: 2
#H bond donors: 4
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.18
ACD/LogD (pH 5.5): 1.84
ACD/BCF (pH 5.5): 14.40
ACD/KOC (pH 5.5): 227.77
ACD/LogD (pH 7.4): 1.89
ACD/BCF (pH 7.4): 16.00
ACD/KOC (pH 7.4): 253.18
Polar Surface Area: 77 Å2
Polarizability: 26.4±0.5 10-24cm3
Surface Tension: 64.8±5.0 dyne/cm
Molar Volume: 171.2±5.0 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) = 2.46
Log Kow (Exper. database match) = 2.18
Exper. Ref: Hansch,C et al. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 389.05 (Adapted Stein & Brown method)
Melting Pt (deg C): 142.79 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.1E-005 (Modified Grain method)
MP (exp database): 108.5 deg C
BP (exp database): 361 deg C
Subcooled liquid VP: 7.23E-005 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): 495.1
log Kow used: 2.18 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 160.8 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Aromatic Amines
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 3.92E-012 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 6.323E-009 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.18 (exp database)
Log Kaw used: -9.795 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.975
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.1771
Biowin2 (Non-Linear Model) : 0.0203
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4513 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3189 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.1810
Biowin6 (MITI Non-Linear Model): 0.0054
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.4830
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): 0.00964 Pa (7.23E-005 mm Hg)
Log Koa (Koawin est ): 11.975
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000311 
Octanol/air (Koa) model: 0.232 
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0111 
Mackay model : 0.0243 
Octanol/air (Koa) model: 0.949 
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 132.2239 E-12 cm3/molecule-sec
Half-Life = 0.081 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.971 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 0.0177 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 4950
Log Koc: 3.695 
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 = 0.979 (BCF = 9.519)
log Kow used: 2.18 (expkow database)
Volatilization from Water:
Henry LC: 3.92E-012 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.197E+008 hours (9.153E+006 days)
Half-Life from Model Lake : 2.396E+009 hours (9.985E+007 days)
Removal In Wastewater Treatment:
Total removal: 2.45 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.35 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 3.56e-005 1.94 1000 
Water 20 900 1000 
Soil 79.9 1.8e+003 1000 
Sediment 0.0975 8.1e+003 0 
Persistence Time: 1.51e+003 hr

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