ChemSpider 2D Image | 3-[(2R,5aS,8aS,8bS)-2-Isopropenyl-5a-methyl-6-oxo-1,2,4,5,5a,6,7,8,8a,8b-decahydro-as-indacen-3-yl]propyl acetate | C21H30O3

3-[(2R,5aS,8aS,8bS)-2-Isopropenyl-5a-methyl-6-oxo-1,2,4,5,5a,6,7,8,8a,8b-decahydro-as-indacen-3-yl]propyl acetate

  • Molecular FormulaC21H30O3
  • Average mass330.461 Da
  • Monoisotopic mass330.219482 Da
  • ChemSpider ID171011
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

3-[(2R,5aS,8aS,8bS)-2-Isopropenyl-5a-methyl-6-oxo-1,2,4,5,5a,6,7,8,8a,8b-decahydro-as-indacen-3-yl]propyl acetate [ACD/IUPAC Name]
as-Indacen-3(2H)-one, 6-[3-(acetyloxy)propyl]-1,3a,4,5,7,8,8a,8b-octahydro-3a-methyl-7-(1-methylethenyl)-, (3aS,7R,8aS,8bS)- [ACD/Index Name]
145458-97-5 [RN]
3-[(2R,5AS,8AS,8BS)-5A-METHYL-6-OXO-2-(PROP-1-EN-2-YL)-1,2,4,5,5A,6,7,8,8A,8B-DECAHYDROAS-INDACEN-3-YL]PROPYL ACETATE
3-[(2R,5AS,8AS,8BS)-5A-METHYL-6-OXO-2-(PROP-1-EN-2-YL)-1,2,4,5,7,8,8A,8B-OCTAHYDROAS-INDACEN-3-YL]PROPYL ACETATE
3-Acetoxy-4a-methyl-A-homo-B,19-dinor-3,4-secoandrost-9-en-17-one
3β-Acetoxy-4a-methyl-A-homo-B,19-dinor-3,4-seco-5β-androst-9-en-17-one
Amhdsa

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

Density: 1.1±0.1 g/cm3
Boiling Point: 443.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.1±3.0 kJ/mol
Flash Point: 191.8±28.8 °C
Index of Refraction: 1.523
Molar Refractivity: 94.1±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.57
ACD/LogD (pH 5.5): 4.35
ACD/BCF (pH 5.5): 1198.84
ACD/KOC (pH 5.5): 5563.86
ACD/LogD (pH 7.4): 4.35
ACD/BCF (pH 7.4): 1198.84
ACD/KOC (pH 7.4): 5563.86
Polar Surface Area: 43 Å2
Polarizability: 37.3±0.5 10-24cm3
Surface Tension: 39.0±5.0 dyne/cm
Molar Volume: 307.8±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) =  4.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  400.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  149.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.53E-007  (Modified Grain method)
    Subcooled liquid VP: 8.29E-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):  0.4873
       log Kow used: 4.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.27297 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.01E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.042E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.94  (KowWin est)
  Log Kaw used:  -4.384  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.324
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5873
   Biowin2 (Non-Linear Model)     :   0.5546
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3745  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4242  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5559
   Biowin6 (MITI Non-Linear Model):   0.2427
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5077
 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):  0.00111 Pa (8.29E-006 mm Hg)
  Log Koa (Koawin est  ): 9.324
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00271 
       Octanol/air (Koa) model:  0.000518 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0893 
       Mackay model           :  0.178 
       Octanol/air (Koa) model:  0.0398 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 187.1924 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.686 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   121.199997 E-17 cm3/molecule-sec
      Half-Life =     0.009 Days (at 7E11 mol/cm3)
      Half-Life =     13.616 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.134 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.252E+004
      Log Koc:  4.098 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.025E-001  L/mol-sec
  Kb Half-Life at pH 8:      78.232  days   
  Kb Half-Life at pH 7:       2.142  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.106 (BCF = 1277)
       log Kow used: 4.94 (estimated)

 Volatilization from Water:
    Henry LC:  1.01E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1056  hours   (43.99 days)
    Half-Life from Model Lake : 1.167E+004  hours   (486.2 days)

 Removal In Wastewater Treatment:
    Total removal:              75.72  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    75.04  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00684         0.195        1000       
   Water     12.2            900          1000       
   Soil      63.2            1.8e+003     1000       
   Sediment  24.6            8.1e+003     0          
     Persistence Time: 1.37e+003 hr




                    

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