ChemSpider 2D Image | [4-(5-Chloro-2-methylphenyl)-3,5-dioxo-10-oxa-4-azatricyclo[5.2.1.0~2,6~]dec-8-en-1-yl]methylene diacetate | C20H18ClNO7

[4-(5-Chloro-2-methylphenyl)-3,5-dioxo-10-oxa-4-azatricyclo[5.2.1.02,6]dec-8-en-1-yl]methylene diacetate

  • Molecular FormulaC20H18ClNO7
  • Average mass419.812 Da
  • Monoisotopic mass419.077179 Da
  • ChemSpider ID2185157

More details:

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

[4-(5-Chlor-2-methylphenyl)-3,5-dioxo-10-oxa-4-azatricyclo[5.2.1.02,6]dec-8-en-1-yl]methylen-diacetat [German] [ACD/IUPAC Name]
[4-(5-Chloro-2-methylphenyl)-3,5-dioxo-10-oxa-4-azatricyclo[5.2.1.02,6]dec-8-en-1-yl]methylene diacetate [ACD/IUPAC Name]
4,7-Epoxy-1H-isoindole-1,3(2H)-dione, 4-[bis(acetyloxy)methyl]-2-(5-chloro-2-methylphenyl)-3a,4,7,7a-tetrahydro- [ACD/Index Name]
Diacétate de [4-(5-chloro-2-méthylphényl)-3,5-dioxo-10-oxa-4-azatricyclo[5.2.1.02,6]déc-8-én-1-yl]méthylène [French] [ACD/IUPAC Name]
[2-(5-chloro-2-methylphenyl)-1,3-dioxo-1,2,3,3a,7,7a-hexahydro-4H-4,7-epoxyisoindol-4-yl]methanediyl diacetate
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point: 621.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.1±3.0 kJ/mol
Flash Point: 329.9±31.5 °C
Index of Refraction: 1.604
Molar Refractivity: 98.8±0.3 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.66
ACD/LogD (pH 5.5): 2.49
ACD/BCF (pH 5.5): 45.74
ACD/KOC (pH 5.5): 537.06
ACD/LogD (pH 7.4): 2.49
ACD/BCF (pH 7.4): 45.74
ACD/KOC (pH 7.4): 537.06
Polar Surface Area: 99 Å2
Polarizability: 39.2±0.5 10-24cm3
Surface Tension: 58.9±3.0 dyne/cm
Molar Volume: 287.1±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) =  -0.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  555.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.31E-012  (Modified Grain method)
    Subcooled liquid VP: 1.07E-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):  3599
       log Kow used: -0.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  38.753 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Imides
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.73E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.150E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.23  (KowWin est)
  Log Kaw used:  -13.714  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.484
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2370
   Biowin2 (Non-Linear Model)     :   0.2002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0496  (months      )
   Biowin4 (Primary Survey Model) :   3.3029  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2919
   Biowin6 (MITI Non-Linear Model):   0.0127
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8257
 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):  1.43E-007 Pa (1.07E-009 mm Hg)
  Log Koa (Koawin est  ): 13.484
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  21 
       Octanol/air (Koa) model:  7.48 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 114.6080 E-12 cm3/molecule-sec
      Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.120 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  39.91
      Log Koc:  1.601 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.611E-003  L/mol-sec
  Kb Half-Life at pH 8:       3.914  years  
  Kb Half-Life at pH 7:      39.144  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.23 (estimated)

 Volatilization from Water:
    Henry LC:  4.73E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.536E+012  hours   (1.057E+011 days)
    Half-Life from Model Lake : 2.767E+013  hours   (1.153E+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       7.21e-006       2.05         1000       
   Water     49.1            1.44e+003    1000       
   Soil      50.8            2.88e+003    1000       
   Sediment  0.0959          1.3e+004     0          
     Persistence Time: 1.18e+003 hr

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