ChemSpider 2D Image | 3-[(3aR,5R,6R,6aR)-6-(Benzyloxy)-2,2-dimethyltetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1H-pyrrole-2,5-dione | C18H19NO6

3-[(3aR,5R,6R,6aR)-6-(Benzyloxy)-2,2-dimethyltetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1H-pyrrole-2,5-dione

  • Molecular FormulaC18H19NO6
  • Average mass345.347 Da
  • Monoisotopic mass345.121246 Da
  • ChemSpider ID115212
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

1H-Pyrrole-2,5-dione, 3-[(3aR,5R,6R,6aR)-tetrahydro-2,2-dimethyl-6-(phenylmethoxy)furo[2,3-d]-1,3-dioxol-5-yl]- [ACD/Index Name]
3-[(3aR,5R,6R,6aR)-6-(Benzyloxy)-2,2-dimethyltetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1H-pyrrol-2,5-dion [German] [ACD/IUPAC Name]
3-[(3aR,5R,6R,6aR)-6-(Benzyloxy)-2,2-dimethyltetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1H-pyrrole-2,5-dione [ACD/IUPAC Name]
3-[(3aR,5R,6R,6aR)-6-(Benzyloxy)-2,2-diméthyltétrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1H-pyrrole-2,5-dione [French] [ACD/IUPAC Name]
124484-37-3 [RN]
1H-Pyrrole-2,5-dione, 3-(tetrahydro-2,2-dimethyl-6-(phenylmethoxy)furo(2,3-d)-1,3-dioxol-5-yl)-, (3aR-(3aα,5α,6β,6aα))-
3-(3-O-Benzyl-1,2-O-isopropylidene-erythrofuranos-4-yl)maleimide
BIEFM

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 500.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.9±3.0 kJ/mol
Flash Point: 256.6±30.1 °C
Index of Refraction: 1.603
Molar Refractivity: 86.6±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.22
ACD/LogD (pH 5.5): 3.19
ACD/BCF (pH 5.5): 156.30
ACD/KOC (pH 5.5): 1293.12
ACD/LogD (pH 7.4): 3.09
ACD/BCF (pH 7.4): 123.87
ACD/KOC (pH 7.4): 1024.82
Polar Surface Area: 83 Å2
Polarizability: 34.3±0.5 10-24cm3
Surface Tension: 55.2±5.0 dyne/cm
Molar Volume: 252.4±5.0 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) =  1.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  589.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  254.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.44E-013  (Modified Grain method)
    Subcooled liquid VP: 1.4E-010 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):  531.4
       log Kow used: 1.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5641.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.32E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.797E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.28  (KowWin est)
  Log Kaw used:  -15.753  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.033
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.8621
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2112  (months      )
   Biowin4 (Primary Survey Model) :   3.1620  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1996
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8683
 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):  1.87E-008 Pa (1.4E-010 mm Hg)
  Log Koa (Koawin est  ): 17.033
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  161 
       Octanol/air (Koa) model:  2.65E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  59.3244 E-12 cm3/molecule-sec
      Half-Life =     0.180 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.164 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.287 (BCF = 1.936)
       log Kow used: 1.28 (estimated)

 Volatilization from Water:
    Henry LC:  4.32E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.519E+014  hours   (1.049E+013 days)
    Half-Life from Model Lake : 2.748E+015  hours   (1.145E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       4.67e-007       3.67         1000       
   Water     39              1.44e+003    1000       
   Soil      60.9            2.88e+003    1000       
   Sediment  0.0904          1.3e+004     0          
     Persistence Time: 1.38e+003 hr




                    

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