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Search term: 148-85-6 (Found by approved synonym)
ChemSpider 2D Image | 4',4''-[(E)-1,2-Diazenediyl]di(4-biphenylcarboxylic acid) | C26H18N2O4

4',4''-[(E)-1,2-Diazenediyl]di(4-biphenylcarboxylic acid)

  • Molecular FormulaC26H18N2O4
  • Average mass422.432 Da
  • Monoisotopic mass422.126648 Da
  • ChemSpider ID60612

  • Double-bond stereo - Double-bond stereo

More details:

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

[1,1'-Biphenyl]-4-carboxylic acid, 4',4''-[(E)-1,2-diazenediyl]bis- [ACD/Index Name]
148-85-6 [RN]
4',4''-[(E)-1,2-Diazendiyl]di(4-biphenylcarbonsäure) [German] [ACD/IUPAC Name]
4',4''-[(E)-1,2-Diazenediyl]di(4-biphenylcarboxylic acid) [ACD/IUPAC Name]
Acide 4',4''-[(E)-1,2-diazènediyl]di(4-biphénylcarboxylique) [French] [ACD/IUPAC Name]
(1,1'-Biphenyl)-4-carboxylic acid, 4',4'''-azobis-
[1,1'-Biphenyl]-4-carboxylic acid, 4',4'''-azobis-
[1,1'-Biphenyl]-4-carboxylicacid, 4',4'''-(1,2-diazenediyl)bis-
1,1'-BIPHENYL]-4-CARBOXYLIC ACID 4',4'-AZOBIS-
205-727-9 [EINECS]
More...

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

Density: 1.3±0.1 g/cm3
Boiling Point: 689.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 106.1±3.0 kJ/mol
Flash Point: 370.8±31.5 °C
Index of Refraction: 1.646
Molar Refractivity: 121.7±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.29
ACD/LogD (pH 5.5): 3.37
ACD/BCF (pH 5.5): 40.83
ACD/KOC (pH 5.5): 69.21
ACD/LogD (pH 7.4): 2.23
ACD/BCF (pH 7.4): 2.96
ACD/KOC (pH 7.4): 5.02
Polar Surface Area: 99 Å2
Polarizability: 48.2±0.5 10-24cm3
Surface Tension: 52.2±7.0 dyne/cm
Molar Volume: 335.3±7.0 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) =  7.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  662.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  288.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.06E-015  (Modified Grain method)
    Subcooled liquid VP: 1.72E-012 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):  0.0003919
       log Kow used: 7.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00010716 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.51E-017  atm-m3/mole
   Group Method:   7.05E-018  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.922E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.40  (KowWin est)
  Log Kaw used:  -14.843  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.243
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6583
   Biowin2 (Non-Linear Model)     :   0.0017
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1410  (months      )
   Biowin4 (Primary Survey Model) :   3.2010  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2949
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1597
 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):  2.29E-010 Pa (1.72E-012 mm Hg)
  Log Koa (Koawin est  ): 22.243
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.31E+004 
       Octanol/air (Koa) model:  4.3E+009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.2331 E-12 cm3/molecule-sec
      Half-Life =     1.716 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.592 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.206E+006
      Log Koc:  6.081 

 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 = 1.000 (BCF = 10)
       log Kow used: 7.40 (estimated)

 Volatilization from Water:
    Henry LC:  7.05E-018 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.707E+014  hours   (7.112E+012 days)
    Half-Life from Model Lake : 1.862E+015  hours   (7.759E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              93.96  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.18  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       1.69e-005       41.2         1000       
   Water     1.21            1.44e+003    1000       
   Soil      42.5            2.88e+003    1000       
   Sediment  56.3            1.3e+004     0          
     Persistence Time: 6.19e+003 hr

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