ChemSpider 2D Image | MFCD01939436 | C16H13NO7

MFCD01939436

  • Molecular FormulaC16H13NO7
  • Average mass331.277 Da
  • Monoisotopic mass331.069214 Da
  • ChemSpider ID106359

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

[3-(nitrooxymethyl)phenyl] 2-acetyloxybenzoate
175033-36-0 [RN]
2-(Acetyloxy)-benzoic acid 3-[(nitrooxy)methyl]phenyl ester
2-Acétoxybenzoate de 3-[(nitrooxy)méthyl]phényle [French] [ACD/IUPAC Name]
2-Acetoxybenzoic acid 3-nitrooxymethylphenyl ester
3-(Nitroxymethyl)phenyl 2-acetoxybenzoate
3-[(nitrooxy)methyl]phenyl 2-(acetyloxy)benzoate
3-[(Nitrooxy)methyl]phenyl 2-acetoxybenzoate [ACD/IUPAC Name]
3-[(Nitrooxy)methyl]phenyl-2-acetoxybenzoat [German] [ACD/IUPAC Name]
Benzoic acid, 2-(acetyloxy)-, 3-[(nitrooxy)methyl]phenyl ester [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

EH04H13L6B [DBID]
NCX 4016 [DBID]
NCX-4016 [DBID]
UNII:EH04H13L6B [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: 499.3±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.8±3.0 kJ/mol
    Flash Point: 214.3±29.3 °C
    Index of Refraction: 1.581
    Molar Refractivity: 81.9±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.03
    ACD/LogD (pH 5.5): 3.35
    ACD/BCF (pH 5.5): 207.19
    ACD/KOC (pH 5.5): 1583.66
    ACD/LogD (pH 7.4): 3.35
    ACD/BCF (pH 7.4): 207.19
    ACD/KOC (pH 7.4): 1583.66
    Polar Surface Area: 108 Å2
    Polarizability: 32.5±0.5 10-24cm3
    Surface Tension: 52.3±3.0 dyne/cm
    Molar Volume: 245.9±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) =  3.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  406.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  112.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.03E-007  (Modified Grain method)
    Subcooled liquid VP: 5.81E-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):  17.62
       log Kow used: 3.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.379 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.59E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.987E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.11  (KowWin est)
  Log Kaw used:  -7.727  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.837
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9382
   Biowin2 (Non-Linear Model)     :   0.9984
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7475  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8277  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4245
   Biowin6 (MITI Non-Linear Model):   0.2159
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3294
 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):  0.000775 Pa (5.81E-006 mm Hg)
  Log Koa (Koawin est  ): 10.837
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00387 
       Octanol/air (Koa) model:  0.0169 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.123 
       Mackay model           :  0.237 
       Octanol/air (Koa) model:  0.574 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.2696 E-12 cm3/molecule-sec
      Half-Life =     1.471 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.656 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.18 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2367
      Log Koc:  3.374 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.639E+000  L/mol-sec
  Kb Half-Life at pH 8:       4.893  days   
  Kb Half-Life at pH 7:      48.931  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.697 (BCF = 49.76)
       log Kow used: 3.11 (estimated)

 Volatilization from Water:
    Henry LC:  4.59E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.322E+006  hours   (9.674E+004 days)
    Half-Life from Model Lake : 2.533E+007  hours   (1.055E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               6.74  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.61  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       0.004           35.3         1000       
   Water     12.5            900          1000       
   Soil      87.1            1.8e+003     1000       
   Sediment  0.364           8.1e+003     0          
     Persistence Time: 1.79e+003 hr

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