ChemSpider 2D Image | (1aR,3aR,3bS,5aS,6R,8aS,8bS,10R,10aR)-6-[(2S)-1-Iodo-2-propanyl]-10-methoxy-3a,5a-dimethylhexadecahydrocyclopenta[a]cyclopropa[2,3]cyclopenta[1,2-f]naphthalene | C23H37IO

(1aR,3aR,3bS,5aS,6R,8aS,8bS,10R,10aR)-6-[(2S)-1-Iodo-2-propanyl]-10-methoxy-3a,5a-dimethylhexadecahydrocyclopenta[a]cyclopropa[2,3]cyclopenta[1,2-f]naphthalene

  • Molecular FormulaC23H37IO
  • Average mass456.444 Da
  • Monoisotopic mass456.188904 Da
  • ChemSpider ID9245640

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(1aR,3aR,3bS,5aS,6R,8aS,8bS,10R,10aR)-6-[(2S)-1-Iod-2-propanyl]-10-methoxy-3a,5a-dimethylhexadecahydrocyclopenta[a]cyclopropa[2,3]cyclopenta[1,2-f]naphthalin [German] [ACD/IUPAC Name]
(1aR,3aR,3bS,5aS,6R,8aS,8bS,10R,10aR)-6-[(2S)-1-Iodo-2-propanyl]-10-méthoxy-3a,5a-diméthylhexadécahydrocyclopenta[a]cyclopropa[2,3]cyclopenta[1,2-f]naphtalène [French] [ACD/IUPAC Name]
(1aR,3aR,3bS,5aS,6R,8aS,8bS,10R,10aR)-6-[(2S)-1-Iodo-2-propanyl]-10-methoxy-3a,5a-dimethylhexadecahydrocyclopenta[a]cyclopropa[2,3]cyclopenta[1,2-f]naphthalene [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 461.4±18.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.5±3.0 kJ/mol
Flash Point: 232.8±21.2 °C
Index of Refraction: 1.571
Molar Refractivity: 112.9±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 7.85
ACD/LogD (pH 5.5): 7.16
ACD/BCF (pH 5.5): 162222.70
ACD/KOC (pH 5.5): 186627.06
ACD/LogD (pH 7.4): 7.16
ACD/BCF (pH 7.4): 162222.70
ACD/KOC (pH 7.4): 186627.06
Polar Surface Area: 9 Å2
Polarizability: 44.7±0.5 10-24cm3
Surface Tension: 41.9±5.0 dyne/cm
Molar Volume: 343.7±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) =  7.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  409.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  155.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.6E-007  (Modified Grain method)
    Subcooled liquid VP: 1.22E-005 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):  0.0003776
       log Kow used: 7.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0059215 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.11E-004  atm-m3/mole
   Group Method:   2.03E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.907E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.68  (KowWin est)
  Log Kaw used:  -1.775  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.455
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3689
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5454  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7191  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2086
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6054
 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):  0.00163 Pa (1.22E-005 mm Hg)
  Log Koa (Koawin est  ): 9.455
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00184 
       Octanol/air (Koa) model:  0.0007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0625 
       Mackay model           :  0.129 
       Octanol/air (Koa) model:  0.053 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.7137 E-12 cm3/molecule-sec
      Half-Life =     0.263 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.153 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0955 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.978E+005
      Log Koc:  5.697 

 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 = 3.884 (BCF = 7651)
       log Kow used: 7.68 (estimated)

 Volatilization from Water:
    Henry LC:  2.03E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      618.4  hours   (25.77 days)
    Half-Life from Model Lake :       6925  hours   (288.5 days)

 Removal In Wastewater Treatment:
    Total removal:              94.00  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.22  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       0.0251          6.3          1000       
   Water     0.767           4.32e+003    1000       
   Soil      39.8            8.64e+003    1000       
   Sediment  59.4            3.89e+004    0          
     Persistence Time: 1.07e+004 hr

Click to predict properties on the Chemicalize site


Advertisement