ChemSpider 2D Image | Methyl (2R,2aR,4aR,6S,7bS)-6-{[(1S,2R,3S,4R)-3-(2,2-dimethylpropoxy)-4,7,7-trimethylbicyclo[2.2.1]hept-2-yl]oxy}-7b-methyloctahydro-1,7-dioxa-7a-azacyclopenta[cd]indene-2-carboxylate | C26H43NO6

Methyl (2R,2aR,4aR,6S,7bS)-6-{[(1S,2R,3S,4R)-3-(2,2-dimethylpropoxy)-4,7,7-trimethylbicyclo[2.2.1]hept-2-yl]oxy}-7b-methyloctahydro-1,7-dioxa-7a-azacyclopenta[cd]indene-2-carboxylate

  • Molecular FormulaC26H43NO6
  • Average mass465.623 Da
  • Monoisotopic mass465.309052 Da
  • ChemSpider ID8632645
  • defined stereocentres - 9 of 9 defined stereocentres


More details:






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

(2R,2aR,4aR,6S,7bS)-6-{[(1S,2R,3S,4R)-3-(2,2-Diméthylpropoxy)-4,7,7-triméthylbicyclo[2.2.1]hept-2-yl]oxy}-7b-méthyloctahydro-1,7-dioxa-7a-azacyclopenta[cd]indène-2-carboxylate de méthyle [French] [ACD/IUPAC Name]
1,7-Dioxa-7a-azacyclopent[cd]indene-2-carboxylic acid, 6-[[(1S,2R,3S,4R)-3-(2,2-dimethylpropoxy)-4,7,7-trimethylbicyclo[2.2.1]hept-2-yl]oxy]octahydro-7b-methyl-, methyl ester, (2R,2aR,4aR,6S,7bS)- [ACD/Index Name]
Methyl (2R,2aR,4aR,6S,7bS)-6-{[(1S,2R,3S,4R)-3-(2,2-dimethylpropoxy)-4,7,7-trimethylbicyclo[2.2.1]hept-2-yl]oxy}-7b-methyloctahydro-1,7-dioxa-7a-azacyclopenta[cd]indene-2-carboxylate [ACD/IUPAC Name]
Methyl-(2R,2aR,4aR,6S,7bS)-6-{[(1S,2R,3S,4R)-3-(2,2-dimethylpropoxy)-4,7,7-trimethylbicyclo[2.2.1]hept-2-yl]oxy}-7b-methyloctahydro-1,7-dioxa-7a-azacyclopenta[cd]inden-2-carboxylat [German] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 483.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.8±3.0 kJ/mol
Flash Point: 246.0±31.5 °C
Index of Refraction: 1.536
Molar Refractivity: 124.8±0.4 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.34
ACD/LogD (pH 5.5): 4.10
ACD/BCF (pH 5.5): 774.44
ACD/KOC (pH 5.5): 4069.48
ACD/LogD (pH 7.4): 4.10
ACD/BCF (pH 7.4): 774.44
ACD/KOC (pH 7.4): 4069.48
Polar Surface Area: 66 Å2
Polarizability: 49.5±0.5 10-24cm3
Surface Tension: 43.7±5.0 dyne/cm
Molar Volume: 400.0±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) =  5.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  463.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.61E-009  (Modified Grain method)
    Subcooled liquid VP: 2.25E-007 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):  0.04347
       log Kow used: 5.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.97603 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.61E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.088E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.19  (KowWin est)
  Log Kaw used:  -8.972  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.162
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.7304
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4446  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7717  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1825
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7780
 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):  3E-005 Pa (2.25E-007 mm Hg)
  Log Koa (Koawin est  ): 14.162
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.1 
       Octanol/air (Koa) model:  35.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.783 
       Mackay model           :  0.889 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.3166 E-12 cm3/molecule-sec
      Half-Life =     0.213 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.551 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.836 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.463E+004
      Log Koc:  4.810 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.440E-005  L/mol-sec
  Kb Half-Life at pH 8:     638.399  years  
  Kb Half-Life at pH 7:    6383.988  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.300 (BCF = 1994)
       log Kow used: 5.19 (estimated)

 Volatilization from Water:
    Henry LC:  2.61E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.841E+007  hours   (2.017E+006 days)
    Half-Life from Model Lake : 5.281E+008  hours   (2.2E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              82.88  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    82.17  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       0.000216        5.1          1000       
   Water     2.57            4.32e+003    1000       
   Soil      78.6            8.64e+003    1000       
   Sediment  18.9            3.89e+004    0          
     Persistence Time: 9.97e+003 hr




                    

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