ChemSpider 2D Image | 2397GNR8K7 | C19H26N2

2397GNR8K7

  • Molecular FormulaC19H26N2
  • Average mass282.423 Da
  • Monoisotopic mass282.209595 Da
  • ChemSpider ID137079

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

188759-35-5 [RN]
19900-72-2 [RN]
2397GNR8K7
4,4'-Methandiylbis(2-ethyl-6-methylanilin)
4,4'-methanediylbis(2-ethyl-6-methylaniline)
4,4'-Methylenbis(2-ethyl-6-methylanilin) [German] [ACD/IUPAC Name]
4,4'-Methylenebis(2-ethyl-6-methylaniline) [ACD/IUPAC Name]
4,4'-Méthylènebis(2-éthyl-6-méthylaniline) [French] [ACD/IUPAC Name]
4,4'-METHYLENEBIS(2-ETHYL-6-METHYLBENZENAMINE)
4,4'-Methylene-bis(2-methyl-6-ethylaniline)
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 3325 [DBID]
CCRIS 4693 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 443.1±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.1±3.0 kJ/mol
Flash Point: 266.0±26.8 °C
Index of Refraction: 1.599
Molar Refractivity: 92.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.55
ACD/LogD (pH 5.5): 3.74
ACD/BCF (pH 5.5): 388.57
ACD/KOC (pH 5.5): 2307.55
ACD/LogD (pH 7.4): 3.86
ACD/BCF (pH 7.4): 501.71
ACD/KOC (pH 7.4): 2979.48
Polar Surface Area: 52 Å2
Polarizability: 36.8±0.5 10-24cm3
Surface Tension: 43.8±3.0 dyne/cm
Molar Volume: 271.6±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) =  5.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  437.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.63E-008  (Modified Grain method)
    Subcooled liquid VP: 1.03E-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):  0.4163
       log Kow used: 5.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.07849 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.57E-010  atm-m3/mole
   Group Method:   4.99E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.348E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.35  (KowWin est)
  Log Kaw used:  -8.193  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.543
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4189
   Biowin2 (Non-Linear Model)     :   0.1267
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9309  (months      )
   Biowin4 (Primary Survey Model) :   2.8808  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4939
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3693
 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):  0.000137 Pa (1.03E-006 mm Hg)
  Log Koa (Koawin est  ): 13.543
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0218 
       Octanol/air (Koa) model:  8.57 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.441 
       Mackay model           :  0.636 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 106.3926 E-12 cm3/molecule-sec
      Half-Life =     0.101 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.206 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.539 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.381E+005
      Log Koc:  5.140 

 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 = 3.422 (BCF = 2641)
       log Kow used: 5.35 (estimated)

 Volatilization from Water:
    Henry LC:  4.99E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.972E+007  hours   (8.216E+005 days)
    Half-Life from Model Lake : 2.151E+008  hours   (8.963E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              86.07  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.34  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       0.000343        2.41         1000       
   Water     4.7             1.44e+003    1000       
   Soil      65.3            2.88e+003    1000       
   Sediment  30              1.3e+004     0          
     Persistence Time: 4e+003 hr

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