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ChemSpider 2D Image | 4-Chloro-3-biphenylcarboxylic acid | C13H9ClO2

4-Chloro-3-biphenylcarboxylic acid

  • Molecular FormulaC13H9ClO2
  • Average mass232.662 Da
  • Monoisotopic mass232.029114 Da
  • ChemSpider ID11853718

More details:

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

[1,1'-Biphenyl]-3-carboxylic acid, 4-chloro- [ACD/Index Name]
4-Chlor-3-biphenylcarbonsäure [German] [ACD/IUPAC Name]
4-Chloro-[1,1'-biphenyl]-3-carboxylic acid
4-chloro-1,1'-biphenyl-3-carboxylic acid
4-Chloro-3-biphenylcarboxylic acid [ACD/IUPAC Name]
4-Chlorobiphenyl-3-carboxylic acid
855207-59-9 [RN]
Acide 4-chloro-3-biphénylcarboxylique [French] [ACD/IUPAC Name]
[855207-59-9] [RN]
2-chloro-5-phenylbenzoic acid
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: 406.6±33.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 69.4±3.0 kJ/mol
    Flash Point: 199.7±25.4 °C
    Index of Refraction: 1.617
    Molar Refractivity: 62.7±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.96
    ACD/LogD (pH 5.5): 1.69
    ACD/BCF (pH 5.5): 2.79
    ACD/KOC (pH 5.5): 13.77
    ACD/LogD (pH 7.4): 1.10
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 3.51
    Polar Surface Area: 37 Å2
    Polarizability: 24.8±0.5 10-24cm3
    Surface Tension: 50.9±3.0 dyne/cm
    Molar Volume: 179.2±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) =  3.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  385.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  141.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.21E-006  (Modified Grain method)
    Subcooled liquid VP: 1.83E-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):  12.7
       log Kow used: 3.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.8738 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 :   6.17E-009  atm-m3/mole
   Group Method:   3.08E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.917E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.94  (KowWin est)
  Log Kaw used:  -6.598  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.538
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7593
   Biowin2 (Non-Linear Model)     :   0.8711
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5883  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3594  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4688
   Biowin6 (MITI Non-Linear Model):   0.2681
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1541
 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):  0.00244 Pa (1.83E-005 mm Hg)
  Log Koa (Koawin est  ): 10.538
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00123 
       Octanol/air (Koa) model:  0.00847 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0425 
       Mackay model           :  0.0896 
       Octanol/air (Koa) model:  0.404 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.3786 E-12 cm3/molecule-sec
      Half-Life =     3.166 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    37.990 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.066 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  905.1
      Log Koc:  2.957 

 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: 3.94 (estimated)

 Volatilization from Water:
    Henry LC:  3.08E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:   2.9E+005  hours   (1.208E+004 days)
    Half-Life from Model Lake : 3.163E+006  hours   (1.318E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              27.40  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    27.10  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       0.023           76           1000       
   Water     11.1            900          1000       
   Soil      86.6            1.8e+003     1000       
   Sediment  2.28            8.1e+003     0          
     Persistence Time: 1.86e+003 hr

    Click to predict properties on the Chemicalize site


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