ChemSpider 2D Image | 4-(Benzyloxy)phenyl 3-nitrobenzoate | C20H15NO5

4-(Benzyloxy)phenyl 3-nitrobenzoate

  • Molecular FormulaC20H15NO5
  • Average mass349.337 Da
  • Monoisotopic mass349.095032 Da
  • ChemSpider ID489237

More details:

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

3-Nitrobenzoate de 4-(benzyloxy)phényle [French] [ACD/IUPAC Name]
3-Nitro-benzoic acid 4-benzyloxy-phenyl ester
4-(Benzyloxy)phenyl 3-nitrobenzoate [ACD/IUPAC Name]
4-(Benzyloxy)phenyl-3-nitrobenzoat [German] [ACD/IUPAC Name]
Phenol, 4-(phenylmethoxy)-, 3-nitrobenzoate [ACD/Index Name]
4-(phenylmethoxy)phenyl 3-nitrobenzoate
MFCD00371718

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

BAS 00127668 [DBID]
ZINC00134809 [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: 526.0±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.0±3.0 kJ/mol
Flash Point: 217.5±29.3 °C
Index of Refraction: 1.628
Molar Refractivity: 95.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.27
ACD/LogD (pH 5.5): 4.66
ACD/BCF (pH 5.5): 2040.94
ACD/KOC (pH 5.5): 8142.80
ACD/LogD (pH 7.4): 4.66
ACD/BCF (pH 7.4): 2040.94
ACD/KOC (pH 7.4): 8142.80
Polar Surface Area: 81 Å2
Polarizability: 37.9±0.5 10-24cm3
Surface Tension: 53.6±3.0 dyne/cm
Molar Volume: 269.4±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) =  4.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  471.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.02E-009  (Modified Grain method)
    Subcooled liquid VP: 1.4E-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):  0.2715
       log Kow used: 4.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.078795 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.42E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.420E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.65  (KowWin est)
  Log Kaw used:  -8.005  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.655
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7104
   Biowin2 (Non-Linear Model)     :   0.9751
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3617  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5463  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0754
   Biowin6 (MITI Non-Linear Model):   0.0085
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0579
 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):  1.87E-005 Pa (1.4E-007 mm Hg)
  Log Koa (Koawin est  ): 12.655
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.161 
       Octanol/air (Koa) model:  1.11 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.853 
       Mackay model           :  0.928 
       Octanol/air (Koa) model:  0.989 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.5596 E-12 cm3/molecule-sec
      Half-Life =     0.403 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.833 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.89 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.583E+004
      Log Koc:  4.747 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.001E+000  L/mol-sec
  Kb Half-Life at pH 8:       2.005  days   
  Kb Half-Life at pH 7:      20.049  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.882 (BCF = 761.2)
       log Kow used: 4.65 (estimated)

 Volatilization from Water:
    Henry LC:  2.42E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.522E+006  hours   (1.884E+005 days)
    Half-Life from Model Lake : 4.933E+007  hours   (2.055E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              63.62  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.05  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       0.0141          9.66         1000       
   Water     9.77            900          1000       
   Soil      79.9            1.8e+003     1000       
   Sediment  10.3            8.1e+003     0          
     Persistence Time: 1.99e+003 hr

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