ChemSpider 2D Image | 2,2',4,4',6,6'-Hexamethyl-3,3'-biphenyldiamine | C18H24N2

2,2',4,4',6,6'-Hexamethyl-3,3'-biphenyldiamine

  • Molecular FormulaC18H24N2
  • Average mass268.397 Da
  • Monoisotopic mass268.193939 Da
  • ChemSpider ID258728

More details:

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

[1,1'-Biphenyl]-3,3'-diamine, 2,2',4,4',6,6'-hexamethyl- [ACD/Index Name]
2,2',4,4',6,6'-Hexamethyl-3,3'-biphenyldiamin [German] [ACD/IUPAC Name]
2,2',4,4',6,6'-Hexamethyl-3,3'-biphenyldiamine [ACD/IUPAC Name]
2,2',4,4',6,6'-Hexaméthyl-3,3'-biphényldiamine [French] [ACD/IUPAC Name]
2,2',4,4',6,6'-Hexamethyl-[1,1'-biphenyl]-3,3'-diamine
2,2,4,4,6,6-hexamethylbiphenyl-3,3-diamine
2,2',4,4',6,6'-hexamethylbiphenyl-3,3'-diamine
2,4,6,2,4,6-hexamethyl-biphenyl-3,3-diamine
2,4,6,2',4',6'-Hexamethyl-biphenyl-3,3'-diamine
3-(3-amino-2,4,6-trimethylphenyl)-2,4,6-trimethylaniline
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC159475 [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: 397.6±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.8±3.0 kJ/mol
    Flash Point: 232.3±27.4 °C
    Index of Refraction: 1.603
    Molar Refractivity: 88.3±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 4
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 3.62
    ACD/LogD (pH 5.5): 3.33
    ACD/BCF (pH 5.5): 190.34
    ACD/KOC (pH 5.5): 1412.33
    ACD/LogD (pH 7.4): 3.41
    ACD/BCF (pH 7.4): 229.39
    ACD/KOC (pH 7.4): 1702.13
    Polar Surface Area: 52 Å2
    Polarizability: 35.0±0.5 10-24cm3
    Surface Tension: 43.1±3.0 dyne/cm
    Molar Volume: 256.9±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) =  5.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  439.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.06E-008  (Modified Grain method)
    Subcooled liquid VP: 8.96E-007 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):  0.6671
       log Kow used: 5.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.27104 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.33E-011  atm-m3/mole
   Group Method:   1.07E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.091E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.21  (KowWin est)
  Log Kaw used:  -8.419  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.629
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4803
   Biowin2 (Non-Linear Model)     :   0.2397
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8870  (months      )
   Biowin4 (Primary Survey Model) :   2.8326  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1365
   Biowin6 (MITI Non-Linear Model):   0.0037
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1410
 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):  0.000119 Pa (8.96E-007 mm Hg)
  Log Koa (Koawin est  ): 13.629
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0251 
       Octanol/air (Koa) model:  10.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.476 
       Mackay model           :  0.668 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  82.0223 E-12 cm3/molecule-sec
      Half-Life =     0.130 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.565 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.572 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.831E+004
      Log Koc:  4.766 

 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 = 3.309 (BCF = 2038)
       log Kow used: 5.21 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 8.965E+006  hours   (3.735E+005 days)
    Half-Life from Model Lake :  9.78E+007  hours   (4.075E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              83.33  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    82.62  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       0.000841        3.13         1000       
   Water     5.32            1.44e+003    1000       
   Soil      69.2            2.88e+003    1000       
   Sediment  25.5            1.3e+004     0          
     Persistence Time: 3.76e+003 hr

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