ChemSpider 2D Image | benzidine-3,3'-dicarboxylic acid | C14H12N2O4

benzidine-3,3'-dicarboxylic acid

  • Molecular FormulaC14H12N2O4
  • Average mass272.256 Da
  • Monoisotopic mass272.079712 Da
  • ChemSpider ID15617

More details:

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

[1,1'-Biphenyl]-3,3'-dicarboxylic acid, 4,4'-diamino- [ACD/Index Name]
2130-56-5 [RN]
218-348-9 [EINECS]
4,4'-Diamino-3,3'-biphenyldicarbonsäure [German] [ACD/IUPAC Name]
4,4'-Diamino-3,3'-biphenyldicarboxylic acid [ACD/IUPAC Name]
4,4'-Diaminobiphenyl-3,3'-dicarboxylic acid
Acide 4,4'-diamino-3,3'-biphényldicarboxylique [French] [ACD/IUPAC Name]
benzidine-3,3'-dicarboxylic acid
(1,1'-Biphenyl)-3,3'-dicarboxylic acid, 4,4'-diamino-
[1,1'-Biphenyl]-3,3'-dicarboxylicacid, 4,4'-diamino-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

PLU8S18T9F [DBID]
BAS 00431407 [DBID]
BRN 2815505 [DBID]
CBDivE_004675 [DBID]
HSDB 2738 [DBID]
UNII:PLU8S18T9F [DBID]
UNII-PLU8S18T9F [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 557.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 88.3±3.0 kJ/mol
    Flash Point: 291.1±30.1 °C
    Index of Refraction: 1.725
    Molar Refractivity: 73.2±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 6
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 2.48
    ACD/LogD (pH 5.5): 0.21
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 3.62
    ACD/LogD (pH 7.4): -1.88
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 127 Å2
    Polarizability: 29.0±0.5 10-24cm3
    Surface Tension: 83.1±3.0 dyne/cm
    Molar Volume: 184.3±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) =  2.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  534.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.32E-011  (Modified Grain method)
    Subcooled liquid VP: 3.59E-009 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):  131.1
       log Kow used: 2.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.8165 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.09E-020  atm-m3/mole
   Group Method:   5.11E-021  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.340E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.50  (KowWin est)
  Log Kaw used:  -18.068  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.568
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5041
   Biowin2 (Non-Linear Model)     :   0.5432
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5033  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2537  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3900
   Biowin6 (MITI Non-Linear Model):   0.1019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2390
 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):  4.79E-007 Pa (3.59E-009 mm Hg)
  Log Koa (Koawin est  ): 20.568
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.27 
       Octanol/air (Koa) model:  9.08E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.9895 E-12 cm3/molecule-sec
      Half-Life =     0.184 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.213 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1235
      Log Koc:  3.092 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 2.50 (estimated)

 Volatilization from Water:
    Henry LC:  5.11E-021 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.891E+017  hours   (7.877E+015 days)
    Half-Life from Model Lake : 2.062E+018  hours   (8.593E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               3.10  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.99  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       1.59e-011       4.43         1000       
   Water     16              900          1000       
   Soil      83.8            1.8e+003     1000       
   Sediment  0.131           8.1e+003     0          
     Persistence Time: 1.65e+003 hr

    Click to predict properties on the Chemicalize site


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