ChemSpider 2D Image | Methyl-4'-methylbiphenyl-2-carboxylat | C15H14O2

Methyl-4'-methylbiphenyl-2-carboxylat

  • Molecular FormulaC15H14O2
  • Average mass226.270 Da
  • Monoisotopic mass226.099380 Da
  • ChemSpider ID1163270

More details:






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

[1,1'-Biphenyl]-2-carboxylic acid, 4'-methyl-, methyl ester [ACD/Index Name]
114772-34-8 [RN]
4'-Méthyl-2-biphénylcarboxylate de méthyle [French] [ACD/IUPAC Name]
4'-Methylbiphenyl-2-carboxylic acid methyl ester
Methyl 4'-methyl-2-biphenylcarboxylate [ACD/IUPAC Name]
Methyl 4'-methylbiphenyl-2-carboxylate
Methyl-4'-methyl-2-biphenylcarboxylat [German] [ACD/IUPAC Name]
Methyl-4'-methylbiphenyl-2-carboxylat
MFCD03453661 [MDL number]
[1,1'-Biphenyl]-2-carboxylic acid,4'-methyl-,methyl ester
More...

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

CCRIS 4693 [DBID]
ZINC01259344 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-21874]
    • Safety:

      20/21/22 Novochemy [NC-21874]
      20/21/36/37/39 Novochemy [NC-21874]
      GHS07; GHS09 Novochemy [NC-21874]
      H332; H403 Novochemy [NC-21874]
      Irritant SynQuest 2723-1-13, 80860
      P301+P310; P337+P313 Novochemy [NC-21874]
      Warning Novochemy [NC-21874]
      Xn Novochemy [NC-21874]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 359.4±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.5±3.0 kJ/mol
Flash Point: 164.3±6.8 °C
Index of Refraction: 1.559
Molar Refractivity: 67.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.11
ACD/LogD (pH 5.5): 4.68
ACD/BCF (pH 5.5): 2116.77
ACD/KOC (pH 5.5): 8358.22
ACD/LogD (pH 7.4): 4.68
ACD/BCF (pH 7.4): 2116.77
ACD/KOC (pH 7.4): 8358.22
Polar Surface Area: 26 Å2
Polarizability: 26.7±0.5 10-24cm3
Surface Tension: 39.3±3.0 dyne/cm
Molar Volume: 208.9±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) =  4.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  345.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  97.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.34E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000167 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):  9.294
       log Kow used: 4.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.5339 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.94E-006  atm-m3/mole
   Group Method:   1.54E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.070E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.14  (KowWin est)
  Log Kaw used:  -3.920  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.060
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8687
   Biowin2 (Non-Linear Model)     :   0.9885
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7645  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6817  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4903
   Biowin6 (MITI Non-Linear Model):   0.4322
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2068
 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):  0.0223 Pa (0.000167 mm Hg)
  Log Koa (Koawin est  ): 8.060
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000135 
       Octanol/air (Koa) model:  2.82E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00484 
       Mackay model           :  0.0107 
       Octanol/air (Koa) model:  0.00225 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.5943 E-12 cm3/molecule-sec
      Half-Life =     1.912 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.943 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00775 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4842
      Log Koc:  3.685 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.487 (BCF = 307.2)
       log Kow used: 4.14 (estimated)

 Volatilization from Water:
    Henry LC:  1.54E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      573.4  hours   (23.89 days)
    Half-Life from Model Lake :       6382  hours   (265.9 days)

 Removal In Wastewater Treatment:
    Total removal:              36.88  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    36.45  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.37            45.9         1000       
   Water     22.3            360          1000       
   Soil      71.4            720          1000       
   Sediment  3.86            3.24e+003    0          
     Persistence Time: 514 hr




                    

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