ChemSpider 2D Image | MFCD00223428 | C27H30O2

MFCD00223428

  • Molecular FormulaC27H30O2
  • Average mass386.526 Da
  • Monoisotopic mass386.224579 Da
  • ChemSpider ID532308

More details:

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

[1,1'-Biphenyl]-4-yl 3,5-ditert-butylbenzoate
3,5-Bis(2-méthyl-2-propanyl)benzoate de 4-biphénylyle [French] [ACD/IUPAC Name]
3,5-Di-tert-butyl-benzoic acid biphenyl-4-yl ester
4-Biphenylyl 3,5-bis(2-methyl-2-propanyl)benzoate [ACD/IUPAC Name]
4-Biphenylyl-3,5-bis(2-methyl-2-propanyl)benzoat [German] [ACD/IUPAC Name]
Benzoic acid, 3,5-bis(1,1-dimethylethyl)-, [1,1'-biphenyl]-4-yl ester [ACD/Index Name]
MFCD00223428
4-biphenylyl 3,5-di-tert-butylbenzoate
biphenyl-4-yl 3,5-di-tert-butylbenzoate

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

CBDivE_001437 [DBID]
ZINC01863035 [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: 495.3±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.3±3.0 kJ/mol
Flash Point: 209.7±25.9 °C
Index of Refraction: 1.555
Molar Refractivity: 119.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 8.72
ACD/LogD (pH 5.5): 7.80
ACD/BCF (pH 5.5): 494998.53
ACD/KOC (pH 5.5): 414733.63
ACD/LogD (pH 7.4): 7.80
ACD/BCF (pH 7.4): 494998.53
ACD/KOC (pH 7.4): 414733.63
Polar Surface Area: 26 Å2
Polarizability: 47.3±0.5 10-24cm3
Surface Tension: 36.7±3.0 dyne/cm
Molar Volume: 371.5±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) =  8.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  476.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.11E-009  (Modified Grain method)
    Subcooled liquid VP: 1.09E-007 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):  0.0001588
       log Kow used: 8.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00015296 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.57E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.758E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.63  (KowWin est)
  Log Kaw used:  -3.571  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.201
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4979
   Biowin2 (Non-Linear Model)     :   0.4880
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0830  (months      )
   Biowin4 (Primary Survey Model) :   3.2170  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1422
   Biowin6 (MITI Non-Linear Model):   0.0212
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0649
 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):  1.45E-005 Pa (1.09E-007 mm Hg)
  Log Koa (Koawin est  ): 12.201
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.206 
       Octanol/air (Koa) model:  0.39 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.882 
       Mackay model           :  0.943 
       Octanol/air (Koa) model:  0.969 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.8682 E-12 cm3/molecule-sec
      Half-Life =     0.984 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.810 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.912 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.253E+006
      Log Koc:  6.512 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.660E-001  L/mol-sec
  Kb Half-Life at pH 8:      48.315  days   
  Kb Half-Life at pH 7:       1.323  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.580 (BCF = 380)
       log Kow used: 8.63 (estimated)

 Volatilization from Water:
    Henry LC:  6.57E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      177.2  hours   (7.384 days)
    Half-Life from Model Lake :       2098  hours   (87.42 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.0938          23.6         1000       
   Water     1.28            1.44e+003    1000       
   Soil      35.6            2.88e+003    1000       
   Sediment  63              1.3e+004     0          
     Persistence Time: 5.32e+003 hr

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