ChemSpider 2D Image | Methyl 3-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-5-nitrobenzoate | C17H14N2O7

Methyl 3-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-5-nitrobenzoate

  • Molecular FormulaC17H14N2O7
  • Average mass358.302 Da
  • Monoisotopic mass358.080109 Da
  • ChemSpider ID2221200

More details:

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

3-(2,3-Dihydro-1,4-benzodioxin-6-ylcarbamoyl)-5-nitrobenzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 3-[[(2,3-dihydro-1,4-benzodioxin-6-yl)amino]carbonyl]-5-nitro-, methyl ester [ACD/Index Name]
Methyl 3-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-5-nitrobenzoate [ACD/IUPAC Name]
Methyl-3-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-5-nitrobenzoat [German] [ACD/IUPAC Name]
600146-72-3 [RN]
methyl 3-((2,3-dihydrobenzo[b][1,4]dioxin-6-yl)carbamoyl)-5-nitrobenzoate
methyl 3-[(2,3-dihydro-1,4-benzodioxin-6-ylamino)carbonyl]-5-nitrobenzoate
methyl 5-(N-(2H,3H-benzo[3,4-e]1,4-dioxin-6-yl)carbamoyl)-3-nitrobenzoate
MFCD03930000
N-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-5-nitro-isophthalamic acid methyl ester

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

ZINC04700473 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.5±0.1 g/cm3
    Boiling Point: 473.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.7±3.0 kJ/mol
    Flash Point: 240.1±28.7 °C
    Index of Refraction: 1.649
    Molar Refractivity: 89.9±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.62
    ACD/LogD (pH 5.5): 2.41
    ACD/BCF (pH 5.5): 40.04
    ACD/KOC (pH 5.5): 488.32
    ACD/LogD (pH 7.4): 2.41
    ACD/BCF (pH 7.4): 40.04
    ACD/KOC (pH 7.4): 488.23
    Polar Surface Area: 120 Å2
    Polarizability: 35.6±0.5 10-24cm3
    Surface Tension: 65.5±3.0 dyne/cm
    Molar Volume: 247.0±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) =  2.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  542.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.32E-011  (Modified Grain method)
    Subcooled liquid VP: 2.25E-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):  19.97
       log Kow used: 2.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.9311 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.79E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.116E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.40  (KowWin est)
  Log Kaw used:  -14.708  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.108
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9201
   Biowin2 (Non-Linear Model)     :   0.9987
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2075  (months      )
   Biowin4 (Primary Survey Model) :   3.8110  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4086
   Biowin6 (MITI Non-Linear Model):   0.0460
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3102
 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):  3E-007 Pa (2.25E-009 mm Hg)
  Log Koa (Koawin est  ): 17.108
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  10 
       Octanol/air (Koa) model:  3.15E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 132.7005 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.967 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  112.7
      Log Koc:  2.052 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.353E+000  L/mol-sec
  Kb Half-Life at pH 8:       1.843  days   
  Kb Half-Life at pH 7:      18.428  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.150 (BCF = 14.12)
       log Kow used: 2.40 (estimated)

 Volatilization from Water:
    Henry LC:  4.79E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.314E+013  hours   (9.64E+011 days)
    Half-Life from Model Lake : 2.524E+014  hours   (1.052E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.84  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.74  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       1.74e-007       1.93         1000       
   Water     16              1.44e+003    1000       
   Soil      83.9            2.88e+003    1000       
   Sediment  0.114           1.3e+004     0          
     Persistence Time: 2.28e+003 hr

    Click to predict properties on the Chemicalize site


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