ChemSpider 2D Image | 4,7,7-Trimethyl-N-(6-nitro-1,3-benzodioxol-5-yl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide | C17H18N2O7

4,7,7-Trimethyl-N-(6-nitro-1,3-benzodioxol-5-yl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide

  • Molecular FormulaC17H18N2O7
  • Average mass362.334 Da
  • Monoisotopic mass362.111389 Da
  • ChemSpider ID2252059

More details:

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

2-Oxabicyclo[2.2.1]heptane-1-carboxamide, 4,7,7-trimethyl-N-(6-nitro-1,3-benzodioxol-5-yl)-3-oxo- [ACD/Index Name]
4,7,7-Trimethyl-N-(6-nitro-1,3-benzodioxol-5-yl)-3-oxo-2-oxabicyclo[2.2.1]heptan-1-carboxamid [German] [ACD/IUPAC Name]
4,7,7-Trimethyl-N-(6-nitro-1,3-benzodioxol-5-yl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide [ACD/IUPAC Name]
4,7,7-Triméthyl-N-(6-nitro-1,3-benzodioxol-5-yl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide [French] [ACD/IUPAC Name]
4,7,7-trimethyl-N-(6-nitro-2H-1,3-benzodioxol-5-yl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
N-(6-nitro(2H-benzo[3,4-d]1,3-dioxolen-5-yl))(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptyl)carboxamide

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

Density: 1.5±0.1 g/cm3
Boiling Point: 575.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.1±3.0 kJ/mol
Flash Point: 301.6±30.1 °C
Index of Refraction: 1.644
Molar Refractivity: 87.8±0.3 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.42
ACD/LogD (pH 5.5): 1.90
ACD/BCF (pH 5.5): 16.45
ACD/KOC (pH 5.5): 258.37
ACD/LogD (pH 7.4): 1.90
ACD/BCF (pH 7.4): 16.45
ACD/KOC (pH 7.4): 258.35
Polar Surface Area: 120 Å2
Polarizability: 34.8±0.5 10-24cm3
Surface Tension: 68.8±3.0 dyne/cm
Molar Volume: 242.3±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) =  0.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  538.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.79E-011  (Modified Grain method)
    Subcooled liquid VP: 2.91E-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):  87.27
       log Kow used: 0.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  93.99 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.00E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.806E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.08  (KowWin est)
  Log Kaw used:  -13.786  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.866
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1134
   Biowin2 (Non-Linear Model)     :   0.0142
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6095  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2566  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3903
   Biowin6 (MITI Non-Linear Model):   0.0262
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6455
 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):  3.88E-007 Pa (2.91E-009 mm Hg)
  Log Koa (Koawin est  ): 13.866
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.73 
       Octanol/air (Koa) model:  18 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.4614 E-12 cm3/molecule-sec
      Half-Life =     1.655 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.864 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  35.53
      Log Koc:  1.551 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.08 (estimated)

 Volatilization from Water:
    Henry LC:  4E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.79E+012  hours   (1.163E+011 days)
    Half-Life from Model Lake : 3.044E+013  hours   (1.268E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.67e-006       39.7         1000       
   Water     53              4.32e+003    1000       
   Soil      46.9            8.64e+003    1000       
   Sediment  0.106           3.89e+004    0          
     Persistence Time: 1.53e+003 hr

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