ChemSpider 2D Image | 5-Benzyl 6-methyl (4aR,6S,7aS)-2,2-dimethyltetrahydro[1,3]dioxino[5,4-b]pyrrole-5,6(4H)-dicarboxylate | C18H23NO6

5-Benzyl 6-methyl (4aR,6S,7aS)-2,2-dimethyltetrahydro[1,3]dioxino[5,4-b]pyrrole-5,6(4H)-dicarboxylate

  • Molecular FormulaC18H23NO6
  • Average mass349.378 Da
  • Monoisotopic mass349.152527 Da
  • ChemSpider ID9625771

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(4aR,6S,7aS)-2,2-Diméthyltétrahydro[1,3]dioxino[5,4-b]pyrrole-5,6(4H)-dicarboxylate de 5-benzyle et de 6-méthyle [French] [ACD/IUPAC Name]
1,3-Dioxino[5,4-b]pyrrole-5,6(4H)-dicarboxylic acid, tetrahydro-2,2-dimethyl-, 6-methyl 5-(phenylmethyl) ester, (4aR,6S,7aS)- [ACD/Index Name]
5-Benzyl 6-methyl (4aR,6S,7aS)-2,2-dimethyltetrahydro[1,3]dioxino[5,4-b]pyrrole-5,6(4H)-dicarboxylate [ACD/IUPAC Name]
5-Benzyl-6-methyl-(4aR,6S,7aS)-2,2-dimethyltetrahydro[1,3]dioxino[5,4-b]pyrrol-5,6(4H)-dicarboxylat [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: 455.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.5±3.0 kJ/mol
Flash Point: 229.3±28.7 °C
Index of Refraction: 1.524
Molar Refractivity: 88.2±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.14
ACD/LogD (pH 5.5): 2.47
ACD/BCF (pH 5.5): 44.68
ACD/KOC (pH 5.5): 528.15
ACD/LogD (pH 7.4): 2.47
ACD/BCF (pH 7.4): 44.68
ACD/KOC (pH 7.4): 528.15
Polar Surface Area: 74 Å2
Polarizability: 35.0±0.5 10-24cm3
Surface Tension: 42.0±3.0 dyne/cm
Molar Volume: 288.2±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):  398.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  134.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.04E-007  (Modified Grain method)
    Subcooled liquid VP: 8.97E-006 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):  6.976
       log Kow used: 3.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  108.73 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.03E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.639E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.46  (KowWin est)
  Log Kaw used:  -10.907  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.367
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0844
   Biowin2 (Non-Linear Model)     :   0.0254
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3131  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5982  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1069
   Biowin6 (MITI Non-Linear Model):   0.0200
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4675
 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):  0.0012 Pa (8.97E-006 mm Hg)
  Log Koa (Koawin est  ): 14.367
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00251 
       Octanol/air (Koa) model:  57.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0831 
       Mackay model           :  0.167 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  76.2072 E-12 cm3/molecule-sec
      Half-Life =     0.140 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.684 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.125 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  70.02
      Log Koc:  1.845 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.849E-003  L/mol-sec
  Kb Half-Life at pH 8:      11.877  years  
  Kb Half-Life at pH 7:     118.766  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.962 (BCF = 91.58)
       log Kow used: 3.46 (estimated)

 Volatilization from Water:
    Henry LC:  3.03E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.612E+009  hours   (1.505E+008 days)
    Half-Life from Model Lake :  3.94E+010  hours   (1.642E+009 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       2.49e-006       3.37         1000       
   Water     11.7            900          1000       
   Soil      87.6            1.8e+003     1000       
   Sediment  0.769           8.1e+003     0          
     Persistence Time: 1.84e+003 hr

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