ChemSpider 2D Image | tert-Butyl-4'-methylbiphenyl-2-carboxylat | C18H20O2

tert-Butyl-4'-methylbiphenyl-2-carboxylat

  • Molecular FormulaC18H20O2
  • Average mass268.350 Da
  • Monoisotopic mass268.146332 Da
  • ChemSpider ID8013990

More details:

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

[1,1'-Biphenyl]-2-carboxylic acid, 4'-methyl-, 1,1-dimethylethyl ester [ACD/Index Name]
114772-36-0 [RN]
2-Methyl-2-propanyl 4'-methyl-2-biphenylcarboxylate [ACD/IUPAC Name]
2-Methyl-2-propanyl-4'-methyl-2-biphenylcarboxylat [German] [ACD/IUPAC Name]
4'-Méthyl-2-biphénylcarboxylate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
4'-Methyl-biphenyl-2-carboxylic aci; d tert-butyl ester
4'-methylbiphenyl-2-tertiary butyl formate
tert-Butyl 4'-methylbiphenyl-2-carboxylate
tert-Butyl-4'-methylbiphenyl-2-carboxylat
[114772-36-0] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 388.9±21.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 63.8±3.0 kJ/mol
    Flash Point: 162.6±6.8 °C
    Index of Refraction: 1.542
    Molar Refractivity: 81.3±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.34
    ACD/LogD (pH 5.5): 5.48
    ACD/BCF (pH 5.5): 8607.35
    ACD/KOC (pH 5.5): 22812.35
    ACD/LogD (pH 7.4): 5.48
    ACD/BCF (pH 7.4): 8607.35
    ACD/KOC (pH 7.4): 22812.35
    Polar Surface Area: 26 Å2
    Polarizability: 32.2±0.5 10-24cm3
    Surface Tension: 37.0±3.0 dyne/cm
    Molar Volume: 258.5±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) =  5.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  368.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  115.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.01E-006  (Modified Grain method)
    Subcooled liquid VP: 4.67E-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):  0.3738
       log Kow used: 5.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.46704 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.88E-006  atm-m3/mole
   Group Method:   4.45E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.677E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.50  (KowWin est)
  Log Kaw used:  -3.551  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.051
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6647
   Biowin2 (Non-Linear Model)     :   0.8939
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4594  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4676  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4336
   Biowin6 (MITI Non-Linear Model):   0.2593
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7002
 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):  0.00623 Pa (4.67E-005 mm Hg)
  Log Koa (Koawin est  ): 9.051
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000482 
       Octanol/air (Koa) model:  0.000276 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0171 
       Mackay model           :  0.0371 
       Octanol/air (Koa) model:  0.0216 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.8781 E-12 cm3/molecule-sec
      Half-Life =     1.358 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.292 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0271 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.971E+004
      Log Koc:  4.295 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.440E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.525  years  
  Kb Half-Life at pH 7:      15.247  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.536 (BCF = 3438)
       log Kow used: 5.50 (estimated)

 Volatilization from Water:
    Henry LC:  4.45E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      217.2  hours   (9.05 days)
    Half-Life from Model Lake :       2507  hours   (104.5 days)

 Removal In Wastewater Treatment:
    Total removal:              88.28  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    87.52  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.537           32.6         1000       
   Water     7.14            900          1000       
   Soil      46.7            1.8e+003     1000       
   Sediment  45.7            8.1e+003     0          
     Persistence Time: 1.92e+003 hr

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