ChemSpider 2D Image | 2-Oxo-2-phenylethyl 4-(diethylamino)benzoate | C19H21NO3

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

  • Molecular FormulaC19H21NO3
  • Average mass311.375 Da
  • Monoisotopic mass311.152130 Da
  • ChemSpider ID669528

More details:

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

2-Oxo-2-phenylethyl 4-(diethylamino)benzoate [ACD/IUPAC Name]
2-Oxo-2-phenylethyl-4-(diethylamino)benzoat [German] [ACD/IUPAC Name]
4-(Diéthylamino)benzoate de 2-oxo-2-phényléthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-(diethylamino)-, 2-oxo-2-phenylethyl ester [ACD/Index Name]
312750-18-8 [RN]
AC1LG5W9
AGN-PC-0JW3QJ
AP-263/10165037
Oprea1_061095
Oprea1_079021
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ChemDiv2_000441 [DBID]
IFLab1_003420 [DBID]
ZINC00241403 [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: 482.6±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.8±3.0 kJ/mol
    Flash Point: 245.7±24.6 °C
    Index of Refraction: 1.579
    Molar Refractivity: 91.2±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 5.15
    ACD/LogD (pH 5.5): 4.32
    ACD/BCF (pH 5.5): 1118.43
    ACD/KOC (pH 5.5): 5276.45
    ACD/LogD (pH 7.4): 4.32
    ACD/BCF (pH 7.4): 1131.50
    ACD/KOC (pH 7.4): 5338.09
    Polar Surface Area: 47 Å2
    Polarizability: 36.2±0.5 10-24cm3
    Surface Tension: 46.0±3.0 dyne/cm
    Molar Volume: 274.3±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) =  4.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  411.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  150.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.25E-007  (Modified Grain method)
    Subcooled liquid VP: 4.24E-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):  2.599
       log Kow used: 4.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.3018 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.17E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.547E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.22  (KowWin est)
  Log Kaw used:  -7.426  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.646
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7031
   Biowin2 (Non-Linear Model)     :   0.8569
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3960  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3221  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3854
   Biowin6 (MITI Non-Linear Model):   0.1659
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1807
 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):  0.000565 Pa (4.24E-006 mm Hg)
  Log Koa (Koawin est  ): 11.646
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00531 
       Octanol/air (Koa) model:  0.109 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.161 
       Mackay model           :  0.298 
       Octanol/air (Koa) model:  0.897 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.9814 E-12 cm3/molecule-sec
      Half-Life =     0.157 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.888 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.229 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  935
      Log Koc:  2.971 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.812E-002  L/mol-sec
  Kb Half-Life at pH 8:     166.718  days   
  Kb Half-Life at pH 7:       4.564  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.713 (BCF = 51.62)
       log Kow used: 4.22 (estimated)

 Volatilization from Water:
    Henry LC:  9.17E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.127E+006  hours   (4.694E+004 days)
    Half-Life from Model Lake : 1.229E+007  hours   (5.121E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              40.99  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    40.58  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       0.00758         3.78         1000       
   Water     10.9            900          1000       
   Soil      84.8            1.8e+003     1000       
   Sediment  4.29            8.1e+003     0          
     Persistence Time: 1.86e+003 hr

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