ChemSpider 2D Image | (3R,3aR,5aR,5bS,11aS,11bR,13aS,13bR)-3-Isopropyl-3a,5a,8,8,11b,13a-hexamethyl-1,2,3,3a,4,5,5a,5b,6,8,10,11,11a,11b,12,13,13a,13b-octadecahydro-9H-cyclopenta[a]chrysen-9-one | C30H48O

(3R,3aR,5aR,5bS,11aS,11bR,13aS,13bR)-3-Isopropyl-3a,5a,8,8,11b,13a-hexamethyl-1,2,3,3a,4,5,5a,5b,6,8,10,11,11a,11b,12,13,13a,13b-octadecahydro-9H-cyclopenta[a]chrysen-9-one

  • Molecular FormulaC30H48O
  • Average mass424.702 Da
  • Monoisotopic mass424.370514 Da
  • ChemSpider ID8585560

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(3R,3aR,5aR,5bS,11aS,11bR,13aS,13bR)-3-Isopropyl-3a,5a,8,8,11b,13a-hexamethyl-1,2,3,3a,4,5,5a,5b,6,8,10,11,11a,11b,12,13,13a,13b-octadecahydro-9H-cyclopenta[a]chrysen-9-on [German] [ACD/IUPAC Name]
(3R,3aR,5aR,5bS,11aS,11bR,13aS,13bR)-3-Isopropyl-3a,5a,8,8,11b,13a-hexamethyl-1,2,3,3a,4,5,5a,5b,6,8,10,11,11a,11b,12,13,13a,13b-octadecahydro-9H-cyclopenta[a]chrysen-9-one [ACD/IUPAC Name]
(3R,3aR,5aR,5bS,11aS,11bR,13aS,13bR)-3-Isopropyl-3a,5a,8,8,11b,13a-hexaméthyl-1,2,3,3a,4,5,5a,5b,6,8,10,11,11a,11b,12,13,13a,13b-octadécahydro-9H-cyclopenta[a]chrysén-9-one [French] [ACD/IUPAC Name]
9H-Cyclopenta[a]chrysen-9-one, 1,2,3,3a,4,5,5a,5b,6,8,10,11,11a,11b,12,13,13a,13b-octadecahydro-3a,5a,8,8,11b,13a-hexamethyl-3-(1-methylethyl)-, (3R,3aR,5aR,5bS,11aS,11bR,13aS,13bR)- [ACD/Index Name]
[2318-78-7] [RN]
2318-78-7 [RN]
MFCD20260875
Simiarenone

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

Density: 1.0±0.1 g/cm3
Boiling Point: 491.2±14.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.8±3.0 kJ/mol
Flash Point: 204.2±15.1 °C
Index of Refraction: 1.533
Molar Refractivity: 130.5±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 10.50
ACD/LogD (pH 5.5): 9.37
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 2973210.00
ACD/LogD (pH 7.4): 9.37
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 2973210.00
Polar Surface Area: 17 Å2
Polarizability: 51.7±0.5 10-24cm3
Surface Tension: 38.1±5.0 dyne/cm
Molar Volume: 420.6±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) =  8.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  448.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.73E-008  (Modified Grain method)
    Subcooled liquid VP: 1.42E-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):  8.915e-005
       log Kow used: 8.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0016486 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.80E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.711E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.64  (KowWin est)
  Log Kaw used:  -1.133  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.773
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3675
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1775  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4456  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0906
   Biowin6 (MITI Non-Linear Model):   0.0054
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.0252
 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):  0.000189 Pa (1.42E-006 mm Hg)
  Log Koa (Koawin est  ): 9.773
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0158 
       Octanol/air (Koa) model:  0.00146 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.364 
       Mackay model           :  0.559 
       Octanol/air (Koa) model:  0.104 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 116.4684 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.102 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): 0.462 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.791E+006
      Log Koc:  6.991 

 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 = 2.558 (BCF = 361.1)
       log Kow used: 8.64 (estimated)

 Volatilization from Water:
    Henry LC:  0.0018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.773  hours
    Half-Life from Model Lake :      203.1  hours   (8.461 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       0.00595         1.38         1000       
   Water     0.748           4.32e+003    1000       
   Soil      39.7            8.64e+003    1000       
   Sediment  59.6            3.89e+004    0          
     Persistence Time: 1.07e+004 hr

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