ChemSpider 2D Image | 3,3'-Diethoxy-4,4'-biphenyldiamine | C16H20N2O2

3,3'-Diethoxy-4,4'-biphenyldiamine

  • Molecular FormulaC16H20N2O2
  • Average mass272.342 Da
  • Monoisotopic mass272.152466 Da
  • ChemSpider ID844641

More details:

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

[1,1'-Biphenyl]-4,4'-diamine, 3,3'-diethoxy- [ACD/Index Name]
3,3'-Diethoxy-4,4'-biphenyldiamin [German] [ACD/IUPAC Name]
3,3'-Diethoxy-4,4'-biphenyldiamine [ACD/IUPAC Name]
3,3'-Diéthoxy-4,4'-biphényldiamine [French] [ACD/IUPAC Name]
(4'-amino-3,3'-diethoxy-4-biphenylyl)amine
[4-(4-amino-3-ethoxy-phenyl)-2-ethoxy-phenyl]amine
3,3'-Diethoxy-[1,1'-biphenyl]-4,4'-diamine
3,3'-diethoxybiphenyl-4,4'-diamine
3,3-diethoxybiphenyl-4,4-diamine
4-(4-amino-3-ethoxyphenyl)-2-ethoxyaniline
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000065366 [DBID]
SMR000079128 [DBID]
ZINC00615882 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 416.0±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.9±3.0 kJ/mol
    Flash Point: 213.7±21.0 °C
    Index of Refraction: 1.598
    Molar Refractivity: 81.9±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 4
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.64
    ACD/LogD (pH 5.5): 2.47
    ACD/BCF (pH 5.5): 43.23
    ACD/KOC (pH 5.5): 496.63
    ACD/LogD (pH 7.4): 2.53
    ACD/BCF (pH 7.4): 49.33
    ACD/KOC (pH 7.4): 566.64
    Polar Surface Area: 71 Å2
    Polarizability: 32.5±0.5 10-24cm3
    Surface Tension: 45.8±3.0 dyne/cm
    Molar Volume: 240.3±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) =  3.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  440.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.25E-008  (Modified Grain method)
    Subcooled liquid VP: 8.5E-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):  42.58
       log Kow used: 3.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.2897 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.19E-013  atm-m3/mole
   Group Method:   8.48E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.894E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.07  (KowWin est)
  Log Kaw used:  -10.885  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.955
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4142
   Biowin2 (Non-Linear Model)     :   0.4561
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2112  (months      )
   Biowin4 (Primary Survey Model) :   3.3923  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1259
   Biowin6 (MITI Non-Linear Model):   0.0286
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0433
 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):  0.000113 Pa (8.5E-007 mm Hg)
  Log Koa (Koawin est  ): 13.955
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0265 
       Octanol/air (Koa) model:  22.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.489 
       Mackay model           :  0.679 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 145.3891 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.883 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.584 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4921
      Log Koc:  3.692 

 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 = 1.662 (BCF = 45.88)
       log Kow used: 3.07 (estimated)

 Volatilization from Water:
    Henry LC:  8.48E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.139E+007  hours   (4.748E+005 days)
    Half-Life from Model Lake : 1.243E+008  hours   (5.179E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               6.33  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.20  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       0.000946        1.77         1000       
   Water     10.5            1.44e+003    1000       
   Soil      89.2            2.88e+003    1000       
   Sediment  0.31            1.3e+004     0          
     Persistence Time: 2.67e+003 hr

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