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Search term: MF = 'C_{20}H_{19}NO_{7}'
ChemSpider 2D Image | (7-Methyl-3,5-dioxo-4-phenyl-10-oxa-4-azatricyclo[5.2.1.0~2,6~]dec-8-en-1-yl)methylene diacetate | C20H19NO7

(7-Methyl-3,5-dioxo-4-phenyl-10-oxa-4-azatricyclo[5.2.1.02,6]dec-8-en-1-yl)methylene diacetate

  • Molecular FormulaC20H19NO7
  • Average mass385.367 Da
  • Monoisotopic mass385.116150 Da
  • ChemSpider ID4351104

More details:

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

(7-Methyl-3,5-dioxo-4-phenyl-10-oxa-4-azatricyclo[5.2.1.02,6]dec-8-en-1-yl)methylen-diacetat [German] [ACD/IUPAC Name]
(7-Methyl-3,5-dioxo-4-phenyl-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]-3a,4,7,7a-tetrahydro-7-methyl-2-phenyl- [ACD/Index Name]
Diacétate de (7-méthyl-3,5-dioxo-4-phényl-10-oxa-4-azatricyclo[5.2.1.02,6]déc-8-én-1-yl)méthylène [French] [ACD/IUPAC Name]
(7-methyl-1,3-dioxo-2-phenyl-1,2,3,3a,7,7a-hexahydro-4H-4,7-epoxyisoindol-4-yl)methanediyl diacetate
(7-methyl-1,3-dioxo-2-phenyl-2,3,3a,4,7,7a-hexahydro-1H-4,7-epoxyisoindol-4-yl)methylene diacetate
1005118-01-3 [RN]
noname

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 580.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.8±3.0 kJ/mol
    Flash Point: 304.7±30.1 °C
    Index of Refraction: 1.600
    Molar Refractivity: 93.7±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.75
    ACD/LogD (pH 5.5): 1.58
    ACD/BCF (pH 5.5): 9.30
    ACD/KOC (pH 5.5): 171.71
    ACD/LogD (pH 7.4): 1.58
    ACD/BCF (pH 7.4): 9.30
    ACD/KOC (pH 7.4): 171.71
    Polar Surface Area: 99 Å2
    Polarizability: 37.1±0.5 10-24cm3
    Surface Tension: 59.0±3.0 dyne/cm
    Molar Volume: 273.6±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) =  -0.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  530.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.17E-011  (Modified Grain method)
    Subcooled liquid VP: 4.64E-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):  1.32e+004
       log Kow used: -0.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  250.2 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 :   7.68E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.218E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.64  (KowWin est)
  Log Kaw used:  -13.503  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.863
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3253
   Biowin2 (Non-Linear Model)     :   0.6499
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2171  (months      )
   Biowin4 (Primary Survey Model) :   3.4379  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4187
   Biowin6 (MITI Non-Linear Model):   0.0654
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4776
 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):  6.19E-007 Pa (4.64E-009 mm Hg)
  Log Koa (Koawin est  ): 12.863
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.85 
       Octanol/air (Koa) model:  1.79 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 103.0292 E-12 cm3/molecule-sec
      Half-Life =     0.104 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.246 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  22.76
      Log Koc:  1.357 

 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: -0.64 (estimated)

 Volatilization from Water:
    Henry LC:  7.68E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.497E+012  hours   (6.236E+010 days)
    Half-Life from Model Lake : 1.633E+013  hours   (6.803E+011 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       2.57e-006       2.45         1000       
   Water     49.3            1.44e+003    1000       
   Soil      50.6            2.88e+003    1000       
   Sediment  0.0961          1.3e+004     0          
     Persistence Time: 1.17e+003 hr

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