ChemSpider 2D Image | Isoadiantone | C29H48O

Isoadiantone

  • Molecular FormulaC29H48O
  • Average mass412.691 Da
  • Monoisotopic mass412.370514 Da
  • ChemSpider ID2304822

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

1-[(3R,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bS)-5a,5b,8,8,11a,13b-Hexamethylicosahydro-1H-cyclopenta[a]chrysen-3-yl]ethanon [German] [ACD/IUPAC Name]
1-[(3R,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bS)-5a,5b,8,8,11a,13b-Hexamethylicosahydro-1H-cyclopenta[a]chrysen-3-yl]ethanone [ACD/IUPAC Name]
1-[(3R,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bS)-5a,5b,8,8,11a,13b-Hexaméthylicosahydro-1H-cyclopenta[a]chrysén-3-yl]éthanone [French] [ACD/IUPAC Name]
54352-47-5 [RN]
Ethanone, 1-[(3R,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bS)-eicosahydro-5a,5b,8,8,11a,13b-hexamethyl-1H-cyclopenta[a]chrysen-3-yl]- [ACD/Index Name]
Isoadiantone
58260-74-5 [RN]
A'-Neo-30-norgammaceran-22-one, (21-β)-

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

BRN 2061836 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 470.0±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.2±3.0 kJ/mol
Flash Point: 282.6±7.5 °C
Index of Refraction: 1.504
Molar Refractivity: 126.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 10.47
ACD/LogD (pH 5.5): 9.31
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 2768293.25
ACD/LogD (pH 7.4): 9.31
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 2768293.25
Polar Surface Area: 17 Å2
Polarizability: 50.0±0.5 10-24cm3
Surface Tension: 33.2±3.0 dyne/cm
Molar Volume: 425.3±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) =  8.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  430.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.43E-008  (Modified Grain method)
    Subcooled liquid VP: 3.87E-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):  0.0002036
       log Kow used: 8.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0039216 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.31E-003  atm-m3/mole
   Group Method:   5.11E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.515E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.31  (KowWin est)
  Log Kaw used:  -1.271  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.581
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3618
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2041  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4629  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2223
   Biowin6 (MITI Non-Linear Model):   0.0113
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9069
 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):  0.000516 Pa (3.87E-006 mm Hg)
  Log Koa (Koawin est  ): 9.581
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00581 
       Octanol/air (Koa) model:  0.000935 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.174 
       Mackay model           :  0.317 
       Octanol/air (Koa) model:  0.0696 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.1598 E-12 cm3/molecule-sec
      Half-Life =     0.288 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.454 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.246 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.849E+006
      Log Koc:  6.767 

 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 = 3.013 (BCF = 1030)
       log Kow used: 8.31 (estimated)

 Volatilization from Water:
    Henry LC:  5.11E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      25.35  hours   (1.056 days)
    Half-Life from Model Lake :      446.9  hours   (18.62 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.0262          6.91         1000       
   Water     0.744           4.32e+003    1000       
   Soil      40.2            8.64e+003    1000       
   Sediment  59.1            3.89e+004    0          
     Persistence Time: 1.09e+004 hr

Click to predict properties on the Chemicalize site


Advertisement