ChemSpider 2D Image | Methyl 4'-cyano-4-biphenylcarboxylate | C15H11NO2

Methyl 4'-cyano-4-biphenylcarboxylate

  • Molecular FormulaC15H11NO2
  • Average mass237.253 Da
  • Monoisotopic mass237.078979 Da
  • ChemSpider ID2045102

More details:

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

[1,1'-Biphenyl]-4-carboxylic acid, 4'-cyano-, methyl ester [ACD/Index Name]
4'-Cyano-4-biphénylcarboxylate de méthyle [French] [ACD/IUPAC Name]
89900-95-8 [RN]
Methyl 4'-cyano[1,1'-biphenyl]-4-carboxylate
Methyl 4'-cyano-4-biphenylcarboxylate [ACD/IUPAC Name]
Methyl-4'-cyan-4-biphenylcarboxylat [German] [ACD/IUPAC Name]
MFCD03791240 [MDL number]
[89900-95-8] [RN]
Ethyl 2-(4-methoxyphenyl)oxazole-4-carboxylate
LD-0085
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00170395 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 403.3±38.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.5±3.0 kJ/mol
    Flash Point: 197.0±13.5 °C
    Index of Refraction: 1.602
    Molar Refractivity: 67.1±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.16
    ACD/LogD (pH 5.5): 3.45
    ACD/BCF (pH 5.5): 247.89
    ACD/KOC (pH 5.5): 1800.60
    ACD/LogD (pH 7.4): 3.45
    ACD/BCF (pH 7.4): 247.89
    ACD/KOC (pH 7.4): 1800.60
    Polar Surface Area: 50 Å2
    Polarizability: 26.6±0.5 10-24cm3
    Surface Tension: 53.3±5.0 dyne/cm
    Molar Volume: 195.8±5.0 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) =  3.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  380.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  129.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.17E-006  (Modified Grain method)
    Subcooled liquid VP: 2.41E-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):  31.48
       log Kow used: 3.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.7852 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.58E-008  atm-m3/mole
   Group Method:   1.20E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.152E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.14  (KowWin est)
  Log Kaw used:  -5.977  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.117
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1158
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7327  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6692  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4878
   Biowin6 (MITI Non-Linear Model):   0.3401
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1649
 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):  0.00321 Pa (2.41E-005 mm Hg)
  Log Koa (Koawin est  ): 9.117
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000934 
       Octanol/air (Koa) model:  0.000321 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0326 
       Mackay model           :  0.0695 
       Octanol/air (Koa) model:  0.0251 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.6175 E-12 cm3/molecule-sec
      Half-Life =     6.613 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    79.350 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0511 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1737
      Log Koc:  3.240 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.809E-002  L/mol-sec
  Kb Half-Life at pH 8:     210.612  days   
  Kb Half-Life at pH 7:       5.766  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.717 (BCF = 52.14)
       log Kow used: 3.14 (estimated)

 Volatilization from Water:
    Henry LC:  1.2E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 7.515E+004  hours   (3131 days)
    Half-Life from Model Lake :   8.2E+005  hours   (3.417E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               7.07  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.94  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       0.0887          159          1000       
   Water     12.6            900          1000       
   Soil      86.9            1.8e+003     1000       
   Sediment  0.395           8.1e+003     0          
     Persistence Time: 1.75e+003 hr

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