ChemSpider 2D Image | 4'-Methyl-3-biphenylcarboxylic acid | C14H12O2

4'-Methyl-3-biphenylcarboxylic acid

  • Molecular FormulaC14H12O2
  • Average mass212.244 Da
  • Monoisotopic mass212.083725 Da
  • ChemSpider ID2054387

More details:

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

[1,1'-Biphenyl]-3-carboxylic acid, 4'-methyl- [ACD/Index Name]
[1,1'-Biphenyl]-3-carboxylicacid, 4'-methyl-
147404-69-1 [RN]
4'-Methyl[1,1'-biphenyl]-3-carboxylic acid
4'-Methyl-3-biphenylcarbonsäure [German] [ACD/IUPAC Name]
4'-Methyl-3-biphenylcarboxylic acid [ACD/IUPAC Name]
4'-Methylbiphenyl-3-carboxylic acid
Acide 4'-méthyl-3-biphénylcarboxylique [French] [ACD/IUPAC Name]
MFCD00452725 [MDL number]
[1,1???-biphenyl]-3-carboxylic acid???4???-methyl-
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  • Miscellaneous

    • Safety:

      26-37 Alfa Aesar H51769
      26-37-60 Alfa Aesar [H57246] , H51769
      36/37/38 Alfa Aesar [H57246] , H51769
      H315-H319-H335 Alfa Aesar H51769
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar H51769
      Warning Alfa Aesar H51769
      WARNING: Irritates lungs, eyes, skin Alfa Aesar H51769

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

Density: 1.2±0.1 g/cm3
Boiling Point: 399.4±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.6±3.0 kJ/mol
Flash Point: 182.0±16.7 °C
Index of Refraction: 1.598
Molar Refractivity: 62.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.30
ACD/LogD (pH 5.5): 2.79
ACD/BCF (pH 5.5): 36.72
ACD/KOC (pH 5.5): 187.29
ACD/LogD (pH 7.4): 1.26
ACD/BCF (pH 7.4): 1.08
ACD/KOC (pH 7.4): 5.53
Polar Surface Area: 37 Å2
Polarizability: 24.8±0.5 10-24cm3
Surface Tension: 47.0±3.0 dyne/cm
Molar Volume: 183.5±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) =  4.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  378.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  133.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.19E-006  (Modified Grain method)
    Subcooled liquid VP: 2.71E-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):  10.07
       log Kow used: 4.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.9165 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 :   9.19E-009  atm-m3/mole
   Group Method:   3.88E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.074E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.19  (KowWin est)
  Log Kaw used:  -6.425  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.615
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8780
   Biowin2 (Non-Linear Model)     :   0.9523
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7431  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4807  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5649
   Biowin6 (MITI Non-Linear Model):   0.5279
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0336
 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):  0.00361 Pa (2.71E-005 mm Hg)
  Log Koa (Koawin est  ): 10.615
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00083 
       Octanol/air (Koa) model:  0.0101 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0291 
       Mackay model           :  0.0623 
       Octanol/air (Koa) model:  0.447 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.7325 E-12 cm3/molecule-sec
      Half-Life =     1.866 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.390 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0457 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  886.6
      Log Koc:  2.948 

 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: 4.19 (estimated)

 Volatilization from Water:
    Henry LC:  3.88E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.198E+005  hours   (9160 days)
    Half-Life from Model Lake : 2.398E+006  hours   (9.993E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              39.41  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    39.02  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       0.0276          44.8         1000       
   Water     10.8            900          1000       
   Soil      85.2            1.8e+003     1000       
   Sediment  3.97            8.1e+003     0          
     Persistence Time: 1.89e+003 hr

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