ChemSpider 2D Image | 2-{(1R,4aS,5R,7R,8aS)-7-Hydroxy-5-[(2S)-1-iodo-2-propanyl]-3-methyl-1,2,4a,5,6,7,8,8a-octahydro-1-naphthalenyl}-3-methyl-1-buten-1-one | C19H29IO2

2-{(1R,4aS,5R,7R,8aS)-7-Hydroxy-5-[(2S)-1-iodo-2-propanyl]-3-methyl-1,2,4a,5,6,7,8,8a-octahydro-1-naphthalenyl}-3-methyl-1-buten-1-one

  • Molecular FormulaC19H29IO2
  • Average mass416.337 Da
  • Monoisotopic mass416.121216 Da
  • ChemSpider ID9593492

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

1-Buten-1-one, 3-methyl-2-[(1R,4aS,5R,7R,8aS)-1,2,4a,5,6,7,8,8a-octahydro-7-hydroxy-5-[(1S)-2-iodo-1-methylethyl]-3-methyl-1-naphthalenyl]- [ACD/Index Name]
2-{(1R,4aS,5R,7R,8aS)-7-Hydroxy-5-[(2S)-1-iod-2-propanyl]-3-methyl-1,2,4a,5,6,7,8,8a-octahydro-1-naphthalinyl}-3-methyl-1-buten-1-on [German] [ACD/IUPAC Name]
2-{(1R,4aS,5R,7R,8aS)-7-Hydroxy-5-[(2S)-1-iodo-2-propanyl]-3-méthyl-1,2,4a,5,6,7,8,8a-octahydro-1-naphtalényl}-3-méthyl-1-butén-1-one [French] [ACD/IUPAC Name]
2-{(1R,4aS,5R,7R,8aS)-7-Hydroxy-5-[(2S)-1-iodo-2-propanyl]-3-methyl-1,2,4a,5,6,7,8,8a-octahydro-1-naphthalenyl}-3-methyl-1-buten-1-one [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: 446.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 81.3±6.0 kJ/mol
Flash Point: 223.9±28.7 °C
Index of Refraction: 1.542
Molar Refractivity: 99.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.31
ACD/LogD (pH 5.5): 5.12
ACD/BCF (pH 5.5): 4560.92
ACD/KOC (pH 5.5): 14479.14
ACD/LogD (pH 7.4): 5.12
ACD/BCF (pH 7.4): 4560.92
ACD/KOC (pH 7.4): 14479.14
Polar Surface Area: 37 Å2
Polarizability: 39.6±0.5 10-24cm3
Surface Tension: 33.0±3.0 dyne/cm
Molar Volume: 317.4±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) =  5.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  397.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  134.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.77E-008  (Modified Grain method)
    Subcooled liquid VP: 2.22E-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):  0.153
       log Kow used: 5.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.078498 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.338E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7081
   Biowin2 (Non-Linear Model)     :   0.1436
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4391  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3765  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2880
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1085
 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):  2.96E-005 Pa (2.22E-007 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.101 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.785 
       Mackay model           :  0.89 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 228.6621 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.561 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.369686 E-17 cm3/molecule-sec
      Half-Life =     0.026 Days (at 7E11 mol/cm3)
      Half-Life =     38.050 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.838 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1615
      Log Koc:  3.208 

 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 = 3.547 (BCF = 3520)
       log Kow used: 5.51 (estimated)

 Volatilization from Water:
    Henry LC:  6.34E-008 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 1.885E+004  hours   (785.5 days)
    Half-Life from Model Lake : 2.058E+005  hours   (8576 days)

 Removal In Wastewater Treatment:
    Total removal:              88.53  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    87.78  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       0.00995         0.405        1000       
   Water     7.07            900          1000       
   Soil      46              1.8e+003     1000       
   Sediment  46.9            8.1e+003     0          
     Persistence Time: 1.91e+003 hr

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