ChemSpider 2D Image | 1-(2,3-Dihydro-1,4-benzodioxin-6-ylamino)-1-oxo-2-propanyl 4,5-dimethoxy-2-nitrobenzoate | C20H20N2O9

1-(2,3-Dihydro-1,4-benzodioxin-6-ylamino)-1-oxo-2-propanyl 4,5-dimethoxy-2-nitrobenzoate

  • Molecular FormulaC20H20N2O9
  • Average mass432.381 Da
  • Monoisotopic mass432.116882 Da
  • ChemSpider ID3118055

More details:

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

1-(2,3-Dihydro-1,4-benzodioxin-6-ylamino)-1-oxo-2-propanyl 4,5-dimethoxy-2-nitrobenzoate [ACD/IUPAC Name]
1-(2,3-Dihydro-1,4-benzodioxin-6-ylamino)-1-oxo-2-propanyl-4,5-dimethoxy-2-nitrobenzoat [German] [ACD/IUPAC Name]
4,5-Diméthoxy-2-nitrobenzoate de 1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxo-2-propanyle [French] [ACD/IUPAC Name]
Benzoic acid, 4,5-dimethoxy-2-nitro-, 2-[(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-1-methyl-2-oxoethyl ester [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 681.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 99.9±3.0 kJ/mol
Flash Point: 365.7±31.5 °C
Index of Refraction: 1.607
Molar Refractivity: 107.1±0.3 cm3
#H bond acceptors: 11
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 3.36
ACD/LogD (pH 5.5): 2.48
ACD/BCF (pH 5.5): 45.16
ACD/KOC (pH 5.5): 532.21
ACD/LogD (pH 7.4): 2.48
ACD/BCF (pH 7.4): 45.16
ACD/KOC (pH 7.4): 532.20
Polar Surface Area: 138 Å2
Polarizability: 42.5±0.5 10-24cm3
Surface Tension: 56.9±3.0 dyne/cm
Molar Volume: 310.4±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) =  2.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  594.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  256.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.02E-013  (Modified Grain method)
    Subcooled liquid VP: 1.02E-010 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):  5.466
       log Kow used: 2.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.0301 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.82E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.143E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.53  (KowWin est)
  Log Kaw used:  -16.624  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.154
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1486
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9276  (months      )
   Biowin4 (Primary Survey Model) :   3.8584  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5206
   Biowin6 (MITI Non-Linear Model):   0.0627
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1837
 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):  1.36E-008 Pa (1.02E-010 mm Hg)
  Log Koa (Koawin est  ): 19.154
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  221 
       Octanol/air (Koa) model:  3.5E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 138.4662 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.927 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4958
      Log Koc:  3.695 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.321E-002  L/mol-sec
  Kb Half-Life at pH 8:     150.759  days   
  Kb Half-Life at pH 7:       4.128  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.244 (BCF = 17.55)
       log Kow used: 2.53 (estimated)

 Volatilization from Water:
    Henry LC:  5.82E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.092E+015  hours   (8.716E+013 days)
    Half-Life from Model Lake : 2.282E+016  hours   (9.508E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               3.18  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.08  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       5.05e-008       1.85         1000       
   Water     14.3            1.44e+003    1000       
   Soil      85.5            2.88e+003    1000       
   Sediment  0.13            1.3e+004     0          
     Persistence Time: 2.39e+003 hr

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