3,4-Diaminotoluene C7H10N2 structure

C7H10N2 structure
Molecular Formula C7H10N2
Average mass 122.168 Da
Density 1.1±0.1 g/cm3
Boiling Point 262.3±20.0 °C at 760 mmHg
Flash Point 132.1±21.3 °C
Molar Refractivity 39.5±0.3 cm3
Polarizability 15.7±0.5 10-24cm3
Surface Tension 52.3±3.0 dyne/cm
Molar Volume 110.3±3.0 cm3

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

Density: 1.1±0.1 g/cm3
Boiling Point: 262.3±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.0±3.0 kJ/mol
Flash Point: 132.1±21.3 °C
Index of Refraction: 1.636
Molar Refractivity: 39.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 4
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.51
ACD/LogD (pH 5.5): 0.56
ACD/BCF (pH 5.5): 1.52
ACD/KOC (pH 5.5): 44.73
ACD/LogD (pH 7.4): 0.64
ACD/BCF (pH 7.4): 1.79
ACD/KOC (pH 7.4): 52.87
Polar Surface Area: 52 Å2
Polarizability: 15.7±0.5 10-24cm3
Surface Tension: 52.3±3.0 dyne/cm
Molar Volume: 110.3±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) = 0.71
 Log Kow (Exper. database match) = 0.66
 Exper. Ref: Debnath,AK et al. (1992)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 270.43 (Adapted Stein & Brown method)
 Melting Pt (deg C): 67.32 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.00293 (Modified Grain method)
 MP (exp database): 89.5 deg C
 BP (exp database): 265 deg C
 VP (exp database): 6.29E-04 mm Hg at 25 deg C
 Subcooled liquid VP: 0.00273 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 2.691e+004
 log Kow used: 0.66 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 13847 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Anilines (amino-ortho)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 7.43E-010 atm-m3/mole
 Group Method: 9.52E-010 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.750E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.66 (exp database)
 Log Kaw used: -7.517 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 8.177
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.2766
 Biowin2 (Non-Linear Model) : 0.1231
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.5844 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.3862 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.0994
 Biowin6 (MITI Non-Linear Model): 0.0581
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.3776
 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): 0.364 Pa (0.00273 mm Hg)
 Log Koa (Koawin est ): 8.177
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 8.24E-006 
 Octanol/air (Koa) model: 3.69E-005 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000298 
 Mackay model : 0.000659 
 Octanol/air (Koa) model: 0.00294 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 200.1360 E-12 cm3/molecule-sec
 Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.641 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.000478 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 119.9
 Log Koc: 2.079 

 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: 0.66 (expkow database)

 Volatilization from Water:
 Henry LC: 9.52E-010 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 6.798E+005 hours (2.832E+004 days)
 Half-Life from Model Lake : 7.416E+006 hours (3.09E+005 days)

 Removal In Wastewater Treatment:
 Total removal: 1.86 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.77 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 0.0114 1.28 1000 
 Water 44.4 900 1000 
 Soil 55.5 1.8e+003 1000 
 Sediment 0.0891 8.1e+003 0 
 Persistence Time: 942 hr




 

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