ChemSpider 2D Image | 2-Methyl-2-propanyl (2R)-2-(acetoxymethyl)-2-[({[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]hept-1-yl]carbonyl}oxy)methyl]-2,5-dihydro-1H-pyrrole-1-carboxylate | C23H33NO8

2-Methyl-2-propanyl (2R)-2-(acetoxymethyl)-2-[({[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]hept-1-yl]carbonyl}oxy)methyl]-2,5-dihydro-1H-pyrrole-1-carboxylate

  • Molecular FormulaC23H33NO8
  • Average mass451.510 Da
  • Monoisotopic mass451.220612 Da
  • ChemSpider ID10024970

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(2R)-2-(Acétoxyméthyl)-2-[({[(1S,4R)-4,7,7-triméthyl-3-oxo-2-oxabicyclo[2.2.1]hept-1-yl]carbonyl}oxy)méthyl]-2,5-dihydro-1H-pyrrole-1-carboxylate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
1H-Pyrrole-1-carboxylic acid, 2-[(acetyloxy)methyl]-2,5-dihydro-2-[[[[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]hept-1-yl]carbonyl]oxy]methyl]-, 1,1-dimethylethyl ester, (2R)- [ACD/Index Name]
2-Methyl-2-propanyl (2R)-2-(acetoxymethyl)-2-[({[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]hept-1-yl]carbonyl}oxy)methyl]-2,5-dihydro-1H-pyrrole-1-carboxylate [ACD/IUPAC Name]
2-Methyl-2-propanyl-(2R)-2-(acetoxymethyl)-2-[({[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]hept-1-yl]carbonyl}oxy)methyl]-2,5-dihydro-1H-pyrrol-1-carboxylat [German] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 529.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.4±3.0 kJ/mol
Flash Point: 273.8±28.7 °C
Index of Refraction: 1.518
Molar Refractivity: 112.3±0.3 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 2.09
ACD/LogD (pH 5.5): 1.88
ACD/BCF (pH 5.5): 15.89
ACD/KOC (pH 5.5): 251.96
ACD/LogD (pH 7.4): 1.88
ACD/BCF (pH 7.4): 15.89
ACD/KOC (pH 7.4): 251.96
Polar Surface Area: 108 Å2
Polarizability: 44.5±0.5 10-24cm3
Surface Tension: 45.1±3.0 dyne/cm
Molar Volume: 370.6±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) =  3.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  484.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.07E-010  (Modified Grain method)
    Subcooled liquid VP: 6.7E-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):  1.605
       log Kow used: 3.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.8298 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.47E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.357E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.46  (KowWin est)
  Log Kaw used:  -11.650  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.110
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2150
   Biowin2 (Non-Linear Model)     :   0.7736
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5147  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3096  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8679
   Biowin6 (MITI Non-Linear Model):   0.7320
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3316
 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):  8.93E-006 Pa (6.7E-008 mm Hg)
  Log Koa (Koawin est  ): 15.110
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.336 
       Octanol/air (Koa) model:  316 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.924 
       Mackay model           :  0.964 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  70.1140 E-12 cm3/molecule-sec
      Half-Life =     0.153 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.831 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): 0.944 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.137E+004
      Log Koc:  4.497 

 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 = 1.967 (BCF = 92.73)
       log Kow used: 3.46 (estimated)

 Volatilization from Water:
    Henry LC:  5.47E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.274E+010  hours   (9.477E+008 days)
    Half-Life from Model Lake : 2.481E+011  hours   (1.034E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              12.15  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    11.98  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       1.85e-006       3.18         1000       
   Water     4.91            4.32e+003    1000       
   Soil      94.6            8.64e+003    1000       
   Sediment  0.477           3.89e+004    0          
     Persistence Time: 7.52e+003 hr

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