ChemSpider 2D Image | 3-(3,5-Dioxo-4-azatricyclo[5.2.1.0~2,6~]dec-4-yl)phenyl 3-nitrobenzoate | C22H18N2O6

3-(3,5-Dioxo-4-azatricyclo[5.2.1.02,6]dec-4-yl)phenyl 3-nitrobenzoate

  • Molecular FormulaC22H18N2O6
  • Average mass406.388 Da
  • Monoisotopic mass406.116486 Da
  • ChemSpider ID2943201

More details:

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

3-(3,5-Dioxo-4-azatricyclo[5.2.1.02,6]dec-4-yl)phenyl 3-nitrobenzoate [ACD/IUPAC Name]
3-(3,5-Dioxo-4-azatricyclo[5.2.1.02,6]dec-4-yl)phenyl-3-nitrobenzoat [German] [ACD/IUPAC Name]
3-Nitrobenzoate de 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]déc-4-yl)phényle [French] [ACD/IUPAC Name]
4,7-Methano-1H-isoindole-1,3(2H)-dione, hexahydro-2-[3-[(3-nitrobenzoyl)oxy]phenyl]- [ACD/Index Name]
3-(1,3-dioxooctahydro-2H-4,7-methanoisoindol-2-yl)phenyl 3-nitrobenzoate

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

UNM000000638101 [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: 680.5±40.0 °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: 365.4±27.3 °C
Index of Refraction: 1.657
Molar Refractivity: 104.1±0.3 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.67
ACD/LogD (pH 5.5): 3.55
ACD/BCF (pH 5.5): 295.17
ACD/KOC (pH 5.5): 2040.22
ACD/LogD (pH 7.4): 3.55
ACD/BCF (pH 7.4): 295.17
ACD/KOC (pH 7.4): 2040.22
Polar Surface Area: 110 Å2
Polarizability: 41.3±0.5 10-24cm3
Surface Tension: 63.6±3.0 dyne/cm
Molar Volume: 282.9±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) =  2.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  617.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  267.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.65E-014  (Modified Grain method)
    Subcooled liquid VP: 2.59E-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):  12.85
       log Kow used: 2.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.1598 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.83E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.351E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.28  (KowWin est)
  Log Kaw used:  -10.396  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.676
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4232
   Biowin2 (Non-Linear Model)     :   0.2330
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2717  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3820  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1660
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1718
 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):  3.45E-009 Pa (2.59E-011 mm Hg)
  Log Koa (Koawin est  ): 12.676
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  869 
       Octanol/air (Koa) model:  1.16 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.989 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.5100 E-12 cm3/molecule-sec
      Half-Life =     0.351 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.207 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    :  9099
      Log Koc:  3.959 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.566E+001  L/mol-sec
  Kb Half-Life at pH 8:       5.399  hours  
  Kb Half-Life at pH 7:       2.249  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.056 (BCF = 11.38)
       log Kow used: 2.28 (estimated)

 Volatilization from Water:
    Henry LC:  9.83E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.201E+009  hours   (5.003E+007 days)
    Half-Life from Model Lake :  1.31E+010  hours   (5.458E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.60  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.51  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       0.175           8.41         1000       
   Water     21.7            900          1000       
   Soil      78              1.8e+003     1000       
   Sediment  0.122           8.1e+003     0          
     Persistence Time: 1.18e+003 hr

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