ChemSpider 2D Image | Methyl 2-(benzyloxy)-5-nitrobenzoate | C15H13NO5

Methyl 2-(benzyloxy)-5-nitrobenzoate

  • Molecular FormulaC15H13NO5
  • Average mass287.267 Da
  • Monoisotopic mass287.079376 Da
  • ChemSpider ID16056153

More details:

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

2-(Benzyloxy)-5-nitrobenzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 5-nitro-2-(phenylmethoxy)-, methyl ester [ACD/Index Name]
Methyl 2-(benzyloxy)-5-nitrobenzoate [ACD/IUPAC Name]
Methyl-2-(benzyloxy)-5-nitrobenzoat [German] [ACD/IUPAC Name]
[508211-52-7] [RN]
4-(Benzyloxy)-3-(methoxycarbonyl)nitrobenzene
508211-52-7 [RN]
HD-0002
Methyl 2-(benzyloxy)-5-nitrobenzenecarboxylate
methyl 5-nitro-2-phenylmethoxybenzoate
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 455.6±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.5±3.0 kJ/mol
    Flash Point: 199.3±26.5 °C
    Index of Refraction: 1.592
    Molar Refractivity: 75.7±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.49
    ACD/LogD (pH 5.5): 3.89
    ACD/BCF (pH 5.5): 536.05
    ACD/KOC (pH 5.5): 3127.30
    ACD/LogD (pH 7.4): 3.89
    ACD/BCF (pH 7.4): 536.05
    ACD/KOC (pH 7.4): 3127.30
    Polar Surface Area: 81 Å2
    Polarizability: 30.0±0.5 10-24cm3
    Surface Tension: 50.4±3.0 dyne/cm
    Molar Volume: 223.9±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) =  3.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  399.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  149.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.61E-007  (Modified Grain method)
    Subcooled liquid VP: 8.61E-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):  6.915
       log Kow used: 3.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.1232 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.54E-010  atm-m3/mole
   Group Method:   1.58E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.520E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.43  (KowWin est)
  Log Kaw used:  -7.573  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.003
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7399
   Biowin2 (Non-Linear Model)     :   0.9895
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4988  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6359  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2193
   Biowin6 (MITI Non-Linear Model):   0.0280
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3397
 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):  0.00115 Pa (8.61E-006 mm Hg)
  Log Koa (Koawin est  ): 11.003
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00261 
       Octanol/air (Koa) model:  0.0247 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0862 
       Mackay model           :  0.173 
       Octanol/air (Koa) model:  0.664 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.6235 E-12 cm3/molecule-sec
      Half-Life =     0.920 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.042 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.13 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2613
      Log Koc:  3.417 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.432E+000  L/mol-sec
  Kb Half-Life at pH 8:       5.604  days   
  Kb Half-Life at pH 7:      56.038  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.945 (BCF = 88.03)
       log Kow used: 3.43 (estimated)

 Volatilization from Water:
    Henry LC:  1.58E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 6.281E+005  hours   (2.617E+004 days)
    Half-Life from Model Lake : 6.852E+006  hours   (2.855E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              11.53  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.36  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       0.0128          22.1         1000       
   Water     11.8            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  0.726           8.1e+003     0          
     Persistence Time: 1.81e+003 hr

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