ChemSpider 2D Image | Methyl 2-[(1,3-benzodioxol-5-ylcarbonyl)amino]benzoate | C16H13NO5

Methyl 2-[(1,3-benzodioxol-5-ylcarbonyl)amino]benzoate

  • Molecular FormulaC16H13NO5
  • Average mass299.278 Da
  • Monoisotopic mass299.079376 Da
  • ChemSpider ID582787

More details:

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

2-[(1,3-Benzodioxol-5-ylcarbonyl)amino]benzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 2-[(1,3-benzodioxol-5-ylcarbonyl)amino]-, methyl ester [ACD/Index Name]
Methyl 2-[(1,3-benzodioxol-5-ylcarbonyl)amino]benzoate [ACD/IUPAC Name]
Methyl-2-[(1,3-benzodioxol-5-ylcarbonyl)amino]benzoat [German] [ACD/IUPAC Name]
2-[(Benzo[1,3]dioxole-5-carbonyl)-amino]-benzoic acid methyl ester
67848-13-9 [RN]
AC1LDMB4
AGN-PC-0JUP0F
BPHJTPDQSNWPMH-UHFFFAOYSA-N
HMS1543I09
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-652/12516937 [DBID]
BAS 01129779 [DBID]
TimTec1_003353 [DBID]
ZINC00030186 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 397.7±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.8±3.0 kJ/mol
    Flash Point: 194.3±27.9 °C
    Index of Refraction: 1.645
    Molar Refractivity: 78.8±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.13
    ACD/LogD (pH 5.5): 2.86
    ACD/BCF (pH 5.5): 87.44
    ACD/KOC (pH 5.5): 854.09
    ACD/LogD (pH 7.4): 2.86
    ACD/BCF (pH 7.4): 87.44
    ACD/KOC (pH 7.4): 854.09
    Polar Surface Area: 74 Å2
    Polarizability: 31.2±0.5 10-24cm3
    Surface Tension: 60.8±3.0 dyne/cm
    Molar Volume: 217.4±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) =  3.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  474.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.71E-009  (Modified Grain method)
    Subcooled liquid VP: 1.22E-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):  15.87
       log Kow used: 3.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.1382 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.15E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.243E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.39  (KowWin est)
  Log Kaw used:  -12.427  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.817
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2532
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5075  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0046  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7603
   Biowin6 (MITI Non-Linear Model):   0.7231
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0715
 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):  1.63E-005 Pa (1.22E-007 mm Hg)
  Log Koa (Koawin est  ): 15.817
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.184 
       Octanol/air (Koa) model:  1.61E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.869 
       Mackay model           :  0.937 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.3512 E-12 cm3/molecule-sec
      Half-Life =     0.458 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.497 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.903 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  54.1
      Log Koc:  1.733 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.908 (BCF = 80.94)
       log Kow used: 3.39 (estimated)

 Volatilization from Water:
    Henry LC:  9.15E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.107E+011  hours   (4.612E+009 days)
    Half-Life from Model Lake : 1.208E+012  hours   (5.032E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              10.76  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.60  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       7.27e-007       11           1000       
   Water     11.8            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.659           8.1e+003     0          
     Persistence Time: 1.83e+003 hr

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