ChemSpider 2D Image | 4,4'-Methylenebis(2-ethylaniline) | C17H22N2

4,4'-Methylenebis(2-ethylaniline)

  • Molecular FormulaC17H22N2
  • Average mass254.370 Da
  • Monoisotopic mass254.178299 Da
  • ChemSpider ID79665

More details:

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

Bis(4-Amino-3-ethylphenyl)methane
19900-65-3 [RN]
243-420-1 [EINECS]
2856397 [Beilstein]
4,4'-Methylenbis(2-ethylanilin) [German] [ACD/IUPAC Name]
4,4'-Methylenebis(2-ethylaniline) [ACD/IUPAC Name]
4,4'-Méthylènebis(2-éthylaniline) [French] [ACD/IUPAC Name]
4,4'-Methylenebis(2-ethylbenzeneamine) [ME-DDM]
Benzenamine, 4,4'-methylenebis[2-ethyl- [ACD/Index Name]
ZR B2 D1R DZ C2 [WLN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Y12TKY67B0 [DBID]
BRN 2856397 [DBID]
UNII:Y12TKY67B0 [DBID]
UNII-Y12TKY67B0 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 426.0±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.1±3.0 kJ/mol
    Flash Point: 253.3±26.8 °C
    Index of Refraction: 1.612
    Molar Refractivity: 83.1±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 4
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.63
    ACD/LogD (pH 5.5): 3.65
    ACD/BCF (pH 5.5): 321.37
    ACD/KOC (pH 5.5): 1967.45
    ACD/LogD (pH 7.4): 3.80
    ACD/BCF (pH 7.4): 450.19
    ACD/KOC (pH 7.4): 2756.06
    Polar Surface Area: 52 Å2
    Polarizability: 33.0±0.5 10-24cm3
    Surface Tension: 46.2±3.0 dyne/cm
    Molar Volume: 239.0±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) =  4.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  413.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  157.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.67E-007  (Modified Grain method)
    Subcooled liquid VP: 3.83E-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):  5.164
       log Kow used: 4.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.79451 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.29E-010  atm-m3/mole
   Group Method:   4.35E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.082E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.26  (KowWin est)
  Log Kaw used:  -8.278  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.538
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3230
   Biowin2 (Non-Linear Model)     :   0.0638
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1426  (months      )
   Biowin4 (Primary Survey Model) :   3.0584  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4770
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8166
 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):  0.000511 Pa (3.83E-006 mm Hg)
  Log Koa (Koawin est  ): 12.538
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00587 
       Octanol/air (Koa) model:  0.847 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.175 
       Mackay model           :  0.32 
       Octanol/air (Koa) model:  0.985 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 203.1366 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.632 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.247 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.052E+004
      Log Koc:  4.703 

 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 = 2.579 (BCF = 379.2)
       log Kow used: 4.26 (estimated)

 Volatilization from Water:
    Henry LC:  4.35E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.147E+007  hours   (8.944E+005 days)
    Half-Life from Model Lake : 2.342E+008  hours   (9.758E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              43.12  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    42.69  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       0.000248        1.26         1000       
   Water     8.16            1.44e+003    1000       
   Soil      87.3            2.88e+003    1000       
   Sediment  4.58            1.3e+004     0          
     Persistence Time: 2.98e+003 hr

    Click to predict properties on the Chemicalize site


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