(2R,4aR,4bS,6aS,6bR,9aR,10aS,10bR)-6b-Cyano-4a,6a,8,8-tetramethyl-2,3,4,4a,4b,5,6,6a,6b,9a,10,10a,10b,11-tetradecahydro-1H-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxol-2-yl acetate

Molecular FormulaC₂₅H₃₅NO₄
Average mass413.550 Da
Monoisotopic mass413.256622 Da
ChemSpider ID10048803

- 8 of 8 defined stereocentres

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

(2R,4aR,4bS,6aS,6bR,9aR,10aS,10bR)-6b-Cyan-4a,6a,8,8-tetramethyl-2,3,4,4a,4b,5,6,6a,6b,9a,10,10a,10b,11-tetradecahydro-1H-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxol-2-yl-acetat [German] [ACD/IUPAC Name]

(2R,4aR,4bS,6aS,6bR,9aR,10aS,10bR)-6b-Cyano-4a,6a,8,8-tetramethyl-2,3,4,4a,4b,5,6,6a,6b,9a,10,10a,10b,11-tetradecahydro-1H-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxol-2-yl acetate [ACD/IUPAC Name]

6bH-Naphth[2',1':4,5]indeno[1,2-d][1,3]dioxole-6b-carbonitrile, 2-(acetyloxy)-1,2,3,4,4a,4b,5,6,6a,9a,10,10a,10b,11-tetradecahydro-4a,6a,8,8-tetramethyl-, (2R,4aR,4bS,6aS,6bR,9aR,10aS,10bR)- [ACD/Index Name]

Acétate de (2R,4aR,4bS,6aS,6bR,9aR,10aS,10bR)-6b-cyano-4a,6a,8,8-tétraméthyl-2,3,4,4a,4b,5,6,6a,6b,9a,10,10a,10b,11-tétradécahydro-1H-naphto[2',1':4,5]indéno[1,2-d][1,3]dioxol-2-yle [French] [ACD/IUPAC Name]

1027619-99-3 [RN]

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

ZINC04040185 [DBID]

Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon

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

Density:	1.2±0.1 g/cm³
Boiling Point:	515.5±50.0 °C at 760 mmHg
Vapour Pressure:	0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization:	78.7±3.0 kJ/mol
Flash Point:	223.1±20.3 °C
Index of Refraction:	1.554
Molar Refractivity:	112.5±0.4 cm³
#H bond acceptors:	5
#H bond donors:	0
#Freely Rotating Bonds:	3
#Rule of 5 Violations:	0

ACD/LogP:	4.99
ACD/LogD (pH 5.5):	5.12
ACD/BCF (pH 5.5):	4576.96
ACD/KOC (pH 5.5):	14515.56
ACD/LogD (pH 7.4):	5.12
ACD/BCF (pH 7.4):	4576.96
ACD/KOC (pH 7.4):	14515.56
Polar Surface Area:	69 Å²
Polarizability:	44.6±0.5 10^-24cm³
Surface Tension:	46.8±5.0 dyne/cm
Molar Volume:	351.1±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) =  4.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  472.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.95E-009  (Modified Grain method)
    Subcooled liquid VP: 1.36E-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):  0.1011
       log Kow used: 4.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.8804 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.24E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.050E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.84  (KowWin est)
  Log Kaw used:  -4.295  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.135
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3986
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4773  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7816  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3791
   Biowin6 (MITI Non-Linear Model):   0.0145
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9577
 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):  1.81E-005 Pa (1.36E-007 mm Hg)
  Log Koa (Koawin est  ): 9.135
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.165 
       Octanol/air (Koa) model:  0.000335 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.857 
       Mackay model           :  0.93 
       Octanol/air (Koa) model:  0.0261 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 132.1768 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.971 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.893 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3401
      Log Koc:  3.532 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.266E-002  L/mol-sec
  Kb Half-Life at pH 8:     128.021  days   
  Kb Half-Life at pH 7:       3.505  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.026 (BCF = 1061)
       log Kow used: 4.84 (estimated)

 Volatilization from Water:
    Henry LC:  1.24E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      962.3  hours   (40.09 days)
    Half-Life from Model Lake : 1.067E+004  hours   (444.5 days)

 Removal In Wastewater Treatment:
    Total removal:              72.00  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    71.35  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0107          1.28         1000       
   Water     4.76            4.32e+003    1000       
   Soil      79.1            8.64e+003    1000       
   Sediment  16.1            3.89e+004    0          
     Persistence Time: 5.44e+003 hr

Click to predict properties on the Chemicalize site

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(2R,4aR,4bS,6aS,6bR,9aR,10aS,10bR)-6b-Cyano-4a,6a,8,8-tetramethyl-2,3,4,4a,4b,5,6,6a,6b,9a,10,10a,10b,11-tetradecahydro-1H-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxol-2-yl acetate

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