ChemSpider 2D Image | N-(1,3-dimethylbutyl)-n-phenyl-p-phenylenediamine | C18H24N2

N-(1,3-dimethylbutyl)-n-phenyl-p-phenylenediamine

  • Molecular FormulaC18H24N2
  • Average mass268.397 Da
  • Monoisotopic mass268.193939 Da
  • ChemSpider ID84262

More details:

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

1,4-Benzenediamine, N-(1,3-dimethylbutyl)-N-phenyl-
1,4-Benzenediamine, N1-(1,3-dimethylbutyl)-N1-phenyl- [ACD/Index Name]
263-339-5 [EINECS]
61931-82-6 [RN]
N-(1,3-dimethylbutyl)-n-phenyl-p-phenylenediamine
N-(4-Methyl-2-pentanyl)-N-phenyl-1,4-benzenediamine [ACD/IUPAC Name]
N-(4-Méthyl-2-pentanyl)-N-phényl-1,4-benzènediamine [French] [ACD/IUPAC Name]
N-(4-Methyl-2-pentanyl)-N-phenyl-1,4-benzoldiamin [German] [ACD/IUPAC Name]
N-(4-Methylpentan-2-yl)-N-phenylbenzene-1,4-diamine
N1-(1,3-Dimethylbutyl)-N1-phenyl-1,4-benzenediamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

UNII:UZ1X5059GQ [DBID]
UZ1X5059GQ [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: 420.3±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.4±3.0 kJ/mol
Flash Point: 190.1±19.1 °C
Index of Refraction: 1.590
Molar Refractivity: 87.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.61
ACD/LogD (pH 5.5): 4.18
ACD/BCF (pH 5.5): 817.49
ACD/KOC (pH 5.5): 3838.54
ACD/LogD (pH 7.4): 4.33
ACD/BCF (pH 7.4): 1144.73
ACD/KOC (pH 7.4): 5375.09
Polar Surface Area: 29 Å2
Polarizability: 34.7±0.5 10-24cm3
Surface Tension: 42.6±3.0 dyne/cm
Molar Volume: 259.6±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) =  5.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  380.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  129.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.29E-006  (Modified Grain method)
    Subcooled liquid VP: 2.51E-005 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):  0.6372
       log Kow used: 5.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.8262 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.14E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.269E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.23  (KowWin est)
  Log Kaw used:  -5.892  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.122
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3088
   Biowin2 (Non-Linear Model)     :   0.0417
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2383  (months      )
   Biowin4 (Primary Survey Model) :   3.0690  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3056
   Biowin6 (MITI Non-Linear Model):   0.0027
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7017
 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):  0.00335 Pa (2.51E-005 mm Hg)
  Log Koa (Koawin est  ): 11.122
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000896 
       Octanol/air (Koa) model:  0.0325 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0314 
       Mackay model           :  0.0669 
       Octanol/air (Koa) model:  0.722 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 226.4928 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.567 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0491 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.511E+004
      Log Koc:  4.814 

 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 = 3.327 (BCF = 2124)
       log Kow used: 5.23 (estimated)

 Volatilization from Water:
    Henry LC:  3.14E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.055E+004  hours   (1273 days)
    Half-Life from Model Lake : 3.334E+005  hours   (1.389E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              83.77  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.05  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       0.0182          1.13         1000       
   Water     6.98            1.44e+003    1000       
   Soil      58.2            2.88e+003    1000       
   Sediment  34.8            1.3e+004     0          
     Persistence Time: 2.62e+003 hr

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