ChemSpider 2D Image | Methyl (4'-pentyl-4-biphenylyl)acetate | C20H24O2

Methyl (4'-pentyl-4-biphenylyl)acetate

  • Molecular FormulaC20H24O2
  • Average mass296.403 Da
  • Monoisotopic mass296.177643 Da
  • ChemSpider ID2048353

More details:

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

(4'-Pentyl-4-biphénylyl)acétate de méthyle [French] [ACD/IUPAC Name]
[1,1'-Biphenyl]-4-acetic acid, 4'-pentyl-, methyl ester [ACD/Index Name]
Methyl (4'-pentyl-4-biphenylyl)acetate [ACD/IUPAC Name]
Methyl-(4'-pentyl-4-biphenylyl)acetat [German] [ACD/IUPAC Name]
477856-65-8 [RN]
methyl 2-(4'-pentyl[1,1'-biphenyl]-4-yl)acetate
methyl 2-{4'-pentyl-[1,1'-biphenyl]-4-yl}acetate
METHYL-2-(4'-PENTYL[1,1'-BIPHENYL]-4-YL)ACETATE
MFCD02081963 [MDL number]

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

ZINC04050178 [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: 410.1±34.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.2±3.0 kJ/mol
    Flash Point: 137.1±24.0 °C
    Index of Refraction: 1.535
    Molar Refractivity: 90.3±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 6.31
    ACD/LogD (pH 5.5): 6.50
    ACD/BCF (pH 5.5): 51179.71
    ACD/KOC (pH 5.5): 81724.82
    ACD/LogD (pH 7.4): 6.50
    ACD/BCF (pH 7.4): 51179.71
    ACD/KOC (pH 7.4): 81724.82
    Polar Surface Area: 26 Å2
    Polarizability: 35.8±0.5 10-24cm3
    Surface Tension: 37.6±3.0 dyne/cm
    Molar Volume: 289.9±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) =  6.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  403.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  135.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.23E-007  (Modified Grain method)
    Subcooled liquid VP: 6.75E-006 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):  0.04803
       log Kow used: 6.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.013259 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.73E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.247E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.36  (KowWin est)
  Log Kaw used:  -3.817  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.177
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9984
   Biowin2 (Non-Linear Model)     :   0.9972
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8330  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7811  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2775
   Biowin6 (MITI Non-Linear Model):   0.1757
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3980
 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):  0.0009 Pa (6.75E-006 mm Hg)
  Log Koa (Koawin est  ): 10.177
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00333 
       Octanol/air (Koa) model:  0.00369 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.107 
       Mackay model           :  0.211 
       Octanol/air (Koa) model:  0.228 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.4185 E-12 cm3/molecule-sec
      Half-Life =     0.797 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.565 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.159 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.039E+005
      Log Koc:  5.017 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.145E-001  L/mol-sec
  Kb Half-Life at pH 8:      37.401  days   
  Kb Half-Life at pH 7:       1.024  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.195 (BCF = 1.565e+004)
       log Kow used: 6.36 (estimated)

 Volatilization from Water:
    Henry LC:  3.73E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:        272  hours   (11.33 days)
    Half-Life from Model Lake :       3112  hours   (129.7 days)

 Removal In Wastewater Treatment:
    Total removal:              93.21  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.43  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       0.587           19.1         1000       
   Water     5.5             360          1000       
   Soil      33.4            720          1000       
   Sediment  60.5            3.24e+003    0          
     Persistence Time: 1.12e+003 hr

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