ChemSpider 2D Image | 2-Ethylhexyl 2-(4-biphenylylcarbonyl)benzoate | C28H30O3

2-Ethylhexyl 2-(4-biphenylylcarbonyl)benzoate

  • Molecular FormulaC28H30O3
  • Average mass414.536 Da
  • Monoisotopic mass414.219482 Da
  • ChemSpider ID119437

More details:

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

2-(4-Biphénylylcarbonyl)benzoate de 2-éthylhexyle [French] [ACD/IUPAC Name]
278-051-5 [EINECS]
2-Ethylhexyl 2-((1,1'-biphenyl)-4-ylcarbonyl)benzoate
2-ethylhexyl 2-([1,1'-biphenyl]-4-ylcarbonyl)benzoate
2-Ethylhexyl 2-(4-biphenylylcarbonyl)benzoate [ACD/IUPAC Name]
2-ETHYLHEXYL 4-PHENYLBENZOPHENONE-2'-CARBOXYLATE
2-Ethylhexyl-2-(4-biphenylylcarbonyl)benzoat [German] [ACD/IUPAC Name]
75005-95-7 [RN]
Benzoic acid, 2-([1,1'-biphenyl]-4-ylcarbonyl)-, 2-ethylhexyl ester [ACD/Index Name]
2-ETHYLHEXYL 2-(4-PHENYLBENZOYL)BENZOATE

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

93NOD9WBCS [DBID]
UNII:93NOD9WBCS [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 538.9±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.6±3.0 kJ/mol
Flash Point: 229.7±25.4 °C
Index of Refraction: 1.559
Molar Refractivity: 124.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 7.79
ACD/LogD (pH 5.5): 7.34
ACD/BCF (pH 5.5): 222767.95
ACD/KOC (pH 5.5): 234190.00
ACD/LogD (pH 7.4): 7.34
ACD/BCF (pH 7.4): 222767.95
ACD/KOC (pH 7.4): 234190.00
Polar Surface Area: 43 Å2
Polarizability: 49.5±0.5 10-24cm3
Surface Tension: 41.4±3.0 dyne/cm
Molar Volume: 386.6±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) =  8.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  526.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.02E-011  (Modified Grain method)
    Subcooled liquid VP: 5.74E-009 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):  0.0002946
       log Kow used: 8.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00051365 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.98E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.295E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.11  (KowWin est)
  Log Kaw used:  -6.545  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.655
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9677
   Biowin2 (Non-Linear Model)     :   0.9878
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7212  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7303  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2444
   Biowin6 (MITI Non-Linear Model):   0.0749
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9191
 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):  7.65E-007 Pa (5.74E-009 mm Hg)
  Log Koa (Koawin est  ): 14.655
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.92 
       Octanol/air (Koa) model:  111 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.7834 E-12 cm3/molecule-sec
      Half-Life =     0.601 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.217 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.3E+006
      Log Koc:  6.114 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.058E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.067  years  
  Kb Half-Life at pH 7:      10.671  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.449 (BCF = 280.9)
       log Kow used: 8.11 (estimated)

 Volatilization from Water:
    Henry LC:  6.98E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.708E+005  hours   (7116 days)
    Half-Life from Model Lake : 1.863E+006  hours   (7.764E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.24  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       0.108           14.4         1000       
   Water     1.79            900          1000       
   Soil      33.1            1.8e+003     1000       
   Sediment  65              8.1e+003     0          
     Persistence Time: 3.44e+003 hr

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