ChemSpider 2D Image | 2-[4-(Benzyloxy)phenyl]-2-oxoethyl (4-nitrophenyl)acetate | C23H19NO6

2-[4-(Benzyloxy)phenyl]-2-oxoethyl (4-nitrophenyl)acetate

  • Molecular FormulaC23H19NO6
  • Average mass405.400 Da
  • Monoisotopic mass405.121246 Da
  • ChemSpider ID1014844

More details:

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

(4-Nitrophényl)acétate de 2-[4-(benzyloxy)phényl]-2-oxoéthyle [French] [ACD/IUPAC Name]
(4-Nitro-phenyl)-acetic acid 2-(4-benzyloxy-phenyl)-2-oxo-ethyl ester
2-[4-(Benzyloxy)phenyl]-2-oxoethyl (4-nitrophenyl)acetate [ACD/IUPAC Name]
2-[4-(Benzyloxy)phenyl]-2-oxoethyl-(4-nitrophenyl)acetat [German] [ACD/IUPAC Name]
Benzeneacetic acid, 4-nitro-, 2-oxo-2-[4-(phenylmethoxy)phenyl]ethyl ester [ACD/Index Name]
[2-oxo-2-(4-phenylmethoxyphenyl)ethyl] 2-(4-nitrophenyl)acetate
2-(4-(benzyloxy)phenyl)-2-oxoethyl 2-(4-nitrophenyl)acetate
2-[4-(benzyloxy)phenyl]-2-oxoethyl {4-nitrophenyl}acetate
2-[4-(BENZYLOXY)PHENYL]-2-OXOETHYL 2-(4-NITROPHENYL)ACETATE
2-oxo-2-[4-(phenylmethoxy)phenyl]ethyl 2-(4-nitrophenyl)acetate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/15429522 [DBID]
BAS 02799758 [DBID]
ZINC00971806 [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: 592.5±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.4±3.0 kJ/mol
    Flash Point: 235.1±29.3 °C
    Index of Refraction: 1.613
    Molar Refractivity: 109.5±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 4.99
    ACD/LogD (pH 5.5): 4.80
    ACD/BCF (pH 5.5): 2601.39
    ACD/KOC (pH 5.5): 9687.24
    ACD/LogD (pH 7.4): 4.80
    ACD/BCF (pH 7.4): 2601.39
    ACD/KOC (pH 7.4): 9687.24
    Polar Surface Area: 98 Å2
    Polarizability: 43.4±0.5 10-24cm3
    Surface Tension: 54.0±3.0 dyne/cm
    Molar Volume: 314.7±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) =  4.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  529.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.41E-011  (Modified Grain method)
    Subcooled liquid VP: 4.91E-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):  0.1568
       log Kow used: 4.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.057895 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.52E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.160E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.53  (KowWin est)
  Log Kaw used:  -10.987  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.517
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7452
   Biowin2 (Non-Linear Model)     :   0.9523
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1404  (months      )
   Biowin4 (Primary Survey Model) :   3.3747  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0200
   Biowin6 (MITI Non-Linear Model):   0.0053
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5455
 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):  6.55E-007 Pa (4.91E-009 mm Hg)
  Log Koa (Koawin est  ): 15.517
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.58 
       Octanol/air (Koa) model:  807 
   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 =  31.9599 E-12 cm3/molecule-sec
      Half-Life =     0.335 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.016 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.207E+004
      Log Koc:  4.506 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.349E+000  L/mol-sec
  Kb Half-Life at pH 8:       2.395  days   
  Kb Half-Life at pH 7:      23.954  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.947 (BCF = 88.48)
       log Kow used: 4.53 (estimated)

 Volatilization from Water:
    Henry LC:  2.52E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.678E+009  hours   (1.949E+008 days)
    Half-Life from Model Lake : 5.103E+010  hours   (2.126E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              57.60  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    57.07  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       0.000298        8.03         1000       
   Water     7.62            1.44e+003    1000       
   Soil      84.3            2.88e+003    1000       
   Sediment  8.06            1.3e+004     0          
     Persistence Time: 3.11e+003 hr

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