ChemSpider 2D Image | 4,4'-Methylenebis(2,6-diisopropylaniline) | C25H38N2

4,4'-Methylenebis(2,6-diisopropylaniline)

  • Molecular FormulaC25H38N2
  • Average mass366.583 Da
  • Monoisotopic mass366.303497 Da
  • ChemSpider ID79666

More details:

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

1Y1&R BZ CY1&1 E1R DZ CY1&1 EY1&1 [WLN]
243-421-7 [EINECS]
2887215 [Beilstein]
4,4'-Methanediylbis[2,6-di(propan-2-yl)aniline]
4,4'-Methylenbis(2,6-diisopropylanilin) [German] [ACD/IUPAC Name]
4,4'-Methylenebis(2,6-diisopropylaniline) [ACD/IUPAC Name]
4,4'-Méthylènebis(2,6-diisopropylaniline) [French] [ACD/IUPAC Name]
4,4'-Methylenebis[2,6-bis(1-methylethyl)benzenamine]
Benzenamine, 4,4'-methylenebis[2,6-bis(1-methylethyl)- [ACD/Index Name]
Methane, bis-(4-amino-3,5-diisopropylphenyl)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

8SEG5U60DC [DBID]
UNII:8SEG5U60DC [DBID]
UNII-8SEG5U60DC [DBID]
ZINC02149449 [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: 481.0±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.6±3.0 kJ/mol
    Flash Point: 294.0±26.8 °C
    Index of Refraction: 1.560
    Molar Refractivity: 120.8±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 4
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 7.00
    ACD/LogD (pH 5.5): 5.77
    ACD/BCF (pH 5.5): 13351.12
    ACD/KOC (pH 5.5): 28907.27
    ACD/LogD (pH 7.4): 5.89
    ACD/BCF (pH 7.4): 17464.86
    ACD/KOC (pH 7.4): 37814.15
    Polar Surface Area: 52 Å2
    Polarizability: 47.9±0.5 10-24cm3
    Surface Tension: 38.4±3.0 dyne/cm
    Molar Volume: 373.7±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) =  8.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  478.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.38E-009  (Modified Grain method)
    Subcooled liquid VP: 9.47E-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):  0.0007156
       log Kow used: 8.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0004819 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.58E-010  atm-m3/mole
   Group Method:   4.35E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.302E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.01  (KowWin est)
  Log Kaw used:  -7.455  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.465
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3789
   Biowin2 (Non-Linear Model)     :   0.0421
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7449  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7594  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7524
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1851
 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):  1.26E-005 Pa (9.47E-008 mm Hg)
  Log Koa (Koawin est  ): 15.465
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.238 
       Octanol/air (Koa) model:  716 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.896 
       Mackay model           :  0.95 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  99.3895 E-12 cm3/molecule-sec
      Half-Life =     0.108 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.291 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.923 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.198E+006
      Log Koc:  6.505 

 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 = 3.432 (BCF = 2707)
       log Kow used: 8.01 (estimated)

 Volatilization from Water:
    Henry LC:  4.35E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.577E+006  hours   (1.074E+005 days)
    Half-Life from Model Lake : 2.811E+007  hours   (1.171E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.24  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       0.00345         2.58         1000       
   Water     0.644           4.32e+003    1000       
   Soil      48.6            8.64e+003    1000       
   Sediment  50.8            3.89e+004    0          
     Persistence Time: 1.33e+004 hr

    Click to predict properties on the Chemicalize site


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