ChemSpider 2D Image | 2-Oxo-2-phenylethyl 4-(4-nitrobenzoyl)benzoate | C22H15NO6

2-Oxo-2-phenylethyl 4-(4-nitrobenzoyl)benzoate

  • Molecular FormulaC22H15NO6
  • Average mass389.358 Da
  • Monoisotopic mass389.089935 Da
  • ChemSpider ID949881

More details:

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

2-Oxo-2-phenylethyl 4-(4-nitrobenzoyl)benzoate [ACD/IUPAC Name]
2-Oxo-2-phenylethyl-4-(4-nitrobenzoyl)benzoat [German] [ACD/IUPAC Name]
4-(4-Nitrobenzoyl)benzoate de 2-oxo-2-phényléthyle [French] [ACD/IUPAC Name]
4-(4-Nitro-benzoyl)-benzoic acid 2-oxo-2-phenyl-ethyl ester
Benzoic acid, 4-(4-nitrobenzoyl)-, 2-oxo-2-phenylethyl ester [ACD/Index Name]
2-oxo-2-phenylethyl 4-[(4-nitrophenyl)carbonyl]benzoate
2-oxo-2-phenylethyl 4-{4-nitrobenzoyl}benzoate

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

AG-205/11631100 [DBID]
BAS 00203037 [DBID]
ZINC00850630 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 612.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.0±3.0 kJ/mol
Flash Point: 254.8±32.1 °C
Index of Refraction: 1.627
Molar Refractivity: 104.0±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.94
ACD/LogD (pH 5.5): 4.31
ACD/BCF (pH 5.5): 1106.81
ACD/KOC (pH 5.5): 5254.67
ACD/LogD (pH 7.4): 4.31
ACD/BCF (pH 7.4): 1106.81
ACD/KOC (pH 7.4): 5254.67
Polar Surface Area: 106 Å2
Polarizability: 41.2±0.5 10-24cm3
Surface Tension: 57.6±3.0 dyne/cm
Molar Volume: 293.2±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) =  3.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  528.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.66E-011  (Modified Grain method)
    Subcooled liquid VP: 5.21E-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):  1.128
       log Kow used: 3.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.4783 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.66E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.662E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.64  (KowWin est)
  Log Kaw used:  -11.720  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.360
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5731
   Biowin2 (Non-Linear Model)     :   0.4859
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2864  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3670  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1016
   Biowin6 (MITI Non-Linear Model):   0.0066
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9863
 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):  6.95E-007 Pa (5.21E-009 mm Hg)
  Log Koa (Koawin est  ): 15.360
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.32 
       Octanol/air (Koa) model:  562 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.4553 E-12 cm3/molecule-sec
      Half-Life =     3.096 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    37.146 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    :  4037
      Log Koc:  3.606 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.772E+000  L/mol-sec
  Kb Half-Life at pH 8:       1.390  days   
  Kb Half-Life at pH 7:      13.899  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.264 (BCF = 18.35)
       log Kow used: 3.64 (estimated)

 Volatilization from Water:
    Henry LC:  4.66E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.479E+010  hours   (1.033E+009 days)
    Half-Life from Model Lake : 2.705E+011  hours   (1.127E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              16.63  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.42  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       8.74e-005       74.3         1000       
   Water     11.4            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  1.15            8.1e+003     0          
     Persistence Time: 1.85e+003 hr

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