ChemSpider 2D Image | (6-Nitro-4H-1,3-benzodioxin-8-yl)methyl 3,4-dimethoxybenzoate | C18H17NO8

(6-Nitro-4H-1,3-benzodioxin-8-yl)methyl 3,4-dimethoxybenzoate

  • Molecular FormulaC18H17NO8
  • Average mass375.329 Da
  • Monoisotopic mass375.095428 Da
  • ChemSpider ID1962248

More details:

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

(6-Nitro-4H-1,3-benzodioxin-8-yl)methyl 3,4-dimethoxybenzoate [ACD/IUPAC Name]
(6-Nitro-4H-1,3-benzodioxin-8-yl)methyl-3,4-dimethoxybenzoat [German] [ACD/IUPAC Name]
3,4-Diméthoxybenzoate de (6-nitro-4H-1,3-benzodioxin-8-yl)méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 3,4-dimethoxy-, (6-nitro-4H-1,3-benzodioxin-8-yl)methyl ester [ACD/Index Name]

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

ZINC03530086 [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: 576.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.3±3.0 kJ/mol
Flash Point: 245.4±32.1 °C
Index of Refraction: 1.588
Molar Refractivity: 93.2±0.3 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.85
ACD/LogD (pH 5.5): 2.79
ACD/BCF (pH 5.5): 76.97
ACD/KOC (pH 5.5): 779.51
ACD/LogD (pH 7.4): 2.79
ACD/BCF (pH 7.4): 76.97
ACD/KOC (pH 7.4): 779.51
Polar Surface Area: 109 Å2
Polarizability: 36.9±0.5 10-24cm3
Surface Tension: 53.5±3.0 dyne/cm
Molar Volume: 276.8±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) =  2.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  482.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.87E-010  (Modified Grain method)
    Subcooled liquid VP: 7.76E-008 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):  7.756
       log Kow used: 2.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4303 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.82E-015  atm-m3/mole
   Group Method:   2.50E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.285E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.76  (KowWin est)
  Log Kaw used:  -12.396  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.156
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4864
   Biowin2 (Non-Linear Model)     :   0.9286
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1573  (months      )
   Biowin4 (Primary Survey Model) :   3.6484  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2891
   Biowin6 (MITI Non-Linear Model):   0.0223
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2997
 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):  1.03E-005 Pa (7.76E-008 mm Hg)
  Log Koa (Koawin est  ): 15.156
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.29 
       Octanol/air (Koa) model:  352 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.913 
       Mackay model           :  0.959 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.1925 E-12 cm3/molecule-sec
      Half-Life =     0.557 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.688 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.936 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1147
      Log Koc:  3.060 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.371E-001  L/mol-sec
  Kb Half-Life at pH 8:      33.836  days   
  Kb Half-Life at pH 7:     338.363  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.426 (BCF = 26.69)
       log Kow used: 2.76 (estimated)

 Volatilization from Water:
    Henry LC:  2.5E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.537E+007  hours   (1.89E+006 days)
    Half-Life from Model Lake :  4.95E+008  hours   (2.062E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               4.10  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.99  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       0.00216         13.4         1000       
   Water     12.2            1.44e+003    1000       
   Soil      87.6            2.88e+003    1000       
   Sediment  0.177           1.3e+004     0          
     Persistence Time: 2.54e+003 hr

Click to predict properties on the Chemicalize site


Advertisement