ChemSpider 2D Image | 4,4'-Methylenebis(N-sec-butylaniline) | C21H30N2

4,4'-Methylenebis(N-sec-butylaniline)

  • Molecular FormulaC21H30N2
  • Average mass310.476 Da
  • Monoisotopic mass310.240906 Da
  • ChemSpider ID99306

More details:

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

226-122-6 [EINECS]
2743497 [Beilstein]
2Y1&MR D1R DMY2&1 [WLN]
4,4'-Bis(sec-butylamino)diphenylmethane
4,4'-Methylenbis(N-sec-butylanilin) [German] [ACD/IUPAC Name]
4,4'-Methylenebis(N-sec-butylaniline) [ACD/IUPAC Name]
4,4'-Méthylènebis(N-sec-butylaniline) [French] [ACD/IUPAC Name]
4,4'-Methylenebis[N-(1-methylpropyl)benzenamine
5285-60-9 [RN]
Benzenamine, 4,4'-methylenebis[N-(1-methylpropyl)- [ACD/Index Name]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 458.2±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.8±3.0 kJ/mol
Flash Point: 272.3±18.6 °C
Index of Refraction: 1.581
Molar Refractivity: 102.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.78
ACD/LogD (pH 5.5): 4.32
ACD/BCF (pH 5.5): 629.72
ACD/KOC (pH 5.5): 1744.08
ACD/LogD (pH 7.4): 5.36
ACD/BCF (pH 7.4): 6898.86
ACD/KOC (pH 7.4): 19107.10
Polar Surface Area: 24 Å2
Polarizability: 40.6±0.5 10-24cm3
Surface Tension: 39.2±3.0 dyne/cm
Molar Volume: 307.5±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) =  6.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  404.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  143.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.09E-007  (Modified Grain method)
    Subcooled liquid VP: 6.47E-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):  0.06903
       log Kow used: 6.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.049574 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.58E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.421E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.08  (KowWin est)
  Log Kaw used:  -7.190  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.270
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1869
   Biowin2 (Non-Linear Model)     :   0.0096
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1683  (months      )
   Biowin4 (Primary Survey Model) :   3.1145  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5178
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2028
 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):  0.000863 Pa (6.47E-006 mm Hg)
  Log Koa (Koawin est  ): 13.270
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00348 
       Octanol/air (Koa) model:  4.57 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.112 
       Mackay model           :  0.218 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 152.2258 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.843 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.165 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.166E+005
      Log Koc:  5.501 

 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 = 3.978 (BCF = 9512)
       log Kow used: 6.08 (estimated)

 Volatilization from Water:
    Henry LC:  1.58E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.53E+005  hours   (2.721E+004 days)
    Half-Life from Model Lake : 7.123E+006  hours   (2.968E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              92.47  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.70  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       0.00375         1.69         1000       
   Water     2.32            1.44e+003    1000       
   Soil      46.7            2.88e+003    1000       
   Sediment  51              1.3e+004     0          
     Persistence Time: 5e+003 hr

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