ChemSpider 2D Image | 4,4'-Methylenebis[N,N-bis(oxiran-2-ylmethyl)aniline] | C25H30N2O4

4,4'-Methylenebis[N,N-bis(oxiran-2-ylmethyl)aniline]

  • Molecular FormulaC25H30N2O4
  • Average mass422.517 Da
  • Monoisotopic mass422.220551 Da
  • ChemSpider ID82703

More details:

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

1410160 [Beilstein]
249-204-3 [EINECS]
28768-32-3 [RN]
2-Oxiranemethanamine, N,N'-(methylenedi-4,1-phenylene)bis[N'-(oxiranylmethyl)- [ACD/Index Name]
4,4'-Methylenbis[N,N-bis(2-oxiranylmethyl)anilin] [German] [ACD/IUPAC Name]
4,4'-Methylenebis[N,N-bis(2-oxiranylmethyl)aniline]
4,4'-Méthylènebis[N,N-bis(2-oxiranylméthyl)aniline] [French] [ACD/IUPAC Name]
4,4'-Methylenebis[N,N-bis(oxiran-2-ylmethyl)aniline] [ACD/IUPAC Name]
T3OTJ B1N1- BT3OTJ&R D1R DN1- BT3OTJ&1- BT3OTJ [WLN]
[28768-32-3] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

412805_ALDRICH [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 619.3±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 91.8±3.0 kJ/mol
    Flash Point: 177.1±23.2 °C
    Index of Refraction: 1.654
    Molar Refractivity: 119.6±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 12
    #Rule of 5 Violations: 0
    ACD/LogP: 3.92
    ACD/LogD (pH 5.5): 2.47
    ACD/BCF (pH 5.5): 43.26
    ACD/KOC (pH 5.5): 499.31
    ACD/LogD (pH 7.4): 2.52
    ACD/BCF (pH 7.4): 48.52
    ACD/KOC (pH 7.4): 560.02
    Polar Surface Area: 57 Å2
    Polarizability: 47.4±0.5 10-24cm3
    Surface Tension: 66.4±3.0 dyne/cm
    Molar Volume: 326.0±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) =  2.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  510.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.28E-010  (Modified Grain method)
    Subcooled liquid VP: 1.45E-008 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):  15.33
       log Kow used: 2.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  57.295 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.46E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.642E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.53  (KowWin est)
  Log Kaw used:  -14.461  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.991
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.1989
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6463  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5546  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3723
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.4461
 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):  1.93E-006 Pa (1.45E-008 mm Hg)
  Log Koa (Koawin est  ): 16.991
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.55 
       Octanol/air (Koa) model:  2.4E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.982 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 245.6630 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.522 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  261.6
      Log Koc:  2.418 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  3.849E-002  L/mol-sec
  Ka Half-Life at pH 7:       5.706  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.248 (BCF = 17.69)
       log Kow used: 2.53 (estimated)

 Volatilization from Water:
    Henry LC:  8.46E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.423E+013  hours   (5.927E+011 days)
    Half-Life from Model Lake : 1.552E+014  hours   (6.466E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               3.18  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.08  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       2.12e-008       1.04         1000       
   Water     11.8            4.32e+003    1000       
   Soil      88.1            8.64e+003    1000       
   Sediment  0.113           3.89e+004    0          
     Persistence Time: 4.82e+003 hr

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