4,4′-Methylenedianiline C13H14N2 structure

C13H14N2 structure
Molecular Formula C13H14N2
Average mass 198.264 Da
Density 1.1±0.1 g/cm3
Boiling Point 398.0±0.0 °C at 760 mmHg
Flash Point 221.1±0.0 °C
Molar Refractivity 64.0±0.3 cm3
Polarizability 25.4±0.5 10-24cm3
Surface Tension 54.0±3.0 dyne/cm
Molar Volume 173.4±3.0 cm3

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

Density: 1.1±0.1 g/cm3
Boiling Point: 398.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.9±3.0 kJ/mol
Flash Point: 221.1±0.0 °C
Index of Refraction: 1.660
Molar Refractivity: 64.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 4
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.64
ACD/LogD (pH 5.5): 1.45
ACD/BCF (pH 5.5): 6.57
ACD/KOC (pH 5.5): 115.37
ACD/LogD (pH 7.4): 1.68
ACD/BCF (pH 7.4): 11.04
ACD/KOC (pH 7.4): 193.71
Polar Surface Area: 52 Å2
Polarizability: 25.4±0.5 10-24cm3
Surface Tension: 54.0±3.0 dyne/cm
Molar Volume: 173.4±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) = 2.18
 Log Kow (Exper. database match) = 1.59
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 367.40 (Adapted Stein & Brown method)
 Melting Pt (deg C): 127.52 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2.07E-006 (Modified Grain method)
 MP (exp database): 92.5 deg C
 BP (exp database): 398 deg C
 Subcooled liquid VP: 9.3E-006 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): 1959
 log Kow used: 1.59 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 1000 mg/L (25 deg C)
 Exper. Ref: MOORE,WM (1978)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 82.535 mg/L
 Wat Sol (Exper. database match) = 1000.00
 Exper. Ref: MOORE,WM (1978)

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 5.99E-011 atm-m3/mole
 Group Method: 1.58E-011 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 2.757E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.59 (exp database)
 Log Kaw used: -8.611 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 10.201
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.2403
 Biowin2 (Non-Linear Model) : 0.0455
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.4163 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.2764 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.1830
 Biowin6 (MITI Non-Linear Model): 0.0080
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.6048
 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): 0.00124 Pa (9.3E-006 mm Hg)
 Log Koa (Koawin est ): 10.201
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.00242 
 Octanol/air (Koa) model: 0.0039 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.0804 
 Mackay model : 0.162 
 Octanol/air (Koa) model: 0.238 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 200.9340 E-12 cm3/molecule-sec
 Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.639 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.121 (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 = 0.524 (BCF = 3.344)
 log Kow used: 1.59 (expkow database)

 Volatilization from Water:
 Henry LC: 1.58E-011 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 5.218E+007 hours (2.174E+006 days)
 Half-Life from Model Lake : 5.692E+008 hours (2.372E+007 days)

 Removal In Wastewater Treatment:
 Total removal: 2.00 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.91 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 0.000183 8.56 1000 
 Water 31.1 900 1000 
 Soil 68.8 1.8e+003 1000 
 Sediment 0.0831 8.1e+003 0 
 Persistence Time: 1.23e+003 hr




 

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