ChemSpider 2D Image | 2-[(2-Furoylhydrazono)methyl]-6-nitrophenyl 1,3-benzodioxole-5-carboxylate | C20H13N3O8

2-[(2-Furoylhydrazono)methyl]-6-nitrophenyl 1,3-benzodioxole-5-carboxylate

  • Molecular FormulaC20H13N3O8
  • Average mass423.332 Da
  • Monoisotopic mass423.070251 Da
  • ChemSpider ID4332661

More details:

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

1,3-Benzodioxole-5-carboxylate de 2-[(2-furoylhydrazono)méthyl]-6-nitrophényle [French] [ACD/IUPAC Name]
1,3-Benzodioxole-5-carboxylic acid, 2-[[2-(2-furanylcarbonyl)hydrazinylidene]methyl]-6-nitrophenyl ester [ACD/Index Name]
2-[(2-Furoylhydrazono)methyl]-6-nitrophenyl 1,3-benzodioxole-5-carboxylate [ACD/IUPAC Name]
2-[(2-Furoylhydrazono)methyl]-6-nitrophenyl-1,3-benzodioxol-5-carboxylat [German] [ACD/IUPAC Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.675
Molar Refractivity: 103.6±0.5 cm3
#H bond acceptors: 11
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 2.30
ACD/LogD (pH 5.5): 2.54
ACD/BCF (pH 5.5): 49.79
ACD/KOC (pH 5.5): 570.77
ACD/LogD (pH 7.4): 2.54
ACD/BCF (pH 7.4): 49.79
ACD/KOC (pH 7.4): 570.68
Polar Surface Area: 145 Å2
Polarizability: 41.1±0.5 10-24cm3
Surface Tension: 64.3±7.0 dyne/cm
Molar Volume: 275.6±7.0 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) =  2.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  610.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  264.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.2E-014  (Modified Grain method)
    Subcooled liquid VP: 3.86E-011 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):  3.388
       log Kow used: 2.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2061 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.21E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.513E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.83  (KowWin est)
  Log Kaw used:  -15.672  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.502
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6790
   Biowin2 (Non-Linear Model)     :   0.9554
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1180  (months      )
   Biowin4 (Primary Survey Model) :   3.5118  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0832
   Biowin6 (MITI Non-Linear Model):   0.0044
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2041
 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):  5.15E-009 Pa (3.86E-011 mm Hg)
  Log Koa (Koawin est  ): 18.502
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  583 
       Octanol/air (Koa) model:  7.8E+005 
   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 =  63.8063 E-12 cm3/molecule-sec
      Half-Life =     0.168 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.012 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  1.533E+004
      Log Koc:  4.186 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.651E-001  L/mol-sec
  Kb Half-Life at pH 8:      10.485  days   
  Kb Half-Life at pH 7:     104.853  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.483 (BCF = 30.39)
       log Kow used: 2.83 (estimated)

 Volatilization from Water:
    Henry LC:  5.21E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.312E+014  hours   (9.634E+012 days)
    Half-Life from Model Lake : 2.522E+015  hours   (1.051E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               4.48  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.37  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       1.15e-006       4.02         1000       
   Water     11.7            1.44e+003    1000       
   Soil      88.1            2.88e+003    1000       
   Sediment  0.198           1.3e+004     0          
     Persistence Time: 2.6e+003 hr

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