ChemSpider 2D Image | 1-[(3S,8S,9S,10R,13S,14S,17S)-3-Hydroxy-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-(4-methoxyphenyl)-2-propen-1-one | C29H38O3

1-[(3S,8S,9S,10R,13S,14S,17S)-3-Hydroxy-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-(4-methoxyphenyl)-2-propen-1-one

  • Molecular FormulaC29H38O3
  • Average mass434.610 Da
  • Monoisotopic mass434.282104 Da
  • ChemSpider ID224662

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

1-[(3S,8S,9S,10R,13S,14S,17S)-3-Hydroxy-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-(4-methoxyphenyl)-2-propen-1-on [German] [ACD/IUPAC Name]
1-[(3S,8S,9S,10R,13S,14S,17S)-3-Hydroxy-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-(4-methoxyphenyl)-2-propen-1-one [ACD/IUPAC Name]
1-[(3S,8S,9S,10R,13S,14S,17S)-3-Hydroxy-10,13-diméthyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tétradécahydro-1H-cyclopenta[a]phénanthrén-17-yl]-3-(4-méthoxyphényl)-2-propén-1-one [French] [ACD/IUPAC Name]

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

NSC82589 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 598.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.7±3.0 kJ/mol
Flash Point: 195.4±23.6 °C
Index of Refraction: 1.589
Molar Refractivity: 128.0±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 6.80
ACD/LogD (pH 5.5): 6.29
ACD/BCF (pH 5.5): 35628.72
ACD/KOC (pH 5.5): 63061.20
ACD/LogD (pH 7.4): 6.29
ACD/BCF (pH 7.4): 35628.72
ACD/KOC (pH 7.4): 63061.20
Polar Surface Area: 47 Å2
Polarizability: 50.7±0.5 10-24cm3
Surface Tension: 48.3±5.0 dyne/cm
Molar Volume: 380.0±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) =  6.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  522.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.82E-013  (Modified Grain method)
    Subcooled liquid VP: 3.74E-011 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):  0.02811
       log Kow used: 6.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.028556 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 :   1.63E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.737E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.24  (KowWin est)
  Log Kaw used:  -9.176  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.416
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4702
   Biowin2 (Non-Linear Model)     :   0.0242
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8938  (months      )
   Biowin4 (Primary Survey Model) :   3.0982  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3012
   Biowin6 (MITI Non-Linear Model):   0.0149
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5174
 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):  4.99E-009 Pa (3.74E-011 mm Hg)
  Log Koa (Koawin est  ): 15.416
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  602 
       Octanol/air (Koa) model:  640 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 192.1150 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 198.9550 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.668 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.645 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     8.443749 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     9.493750 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     3.257 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     2.897 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.364E+005
      Log Koc:  5.374 

 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 = 4.107 (BCF = 1.279e+004)
       log Kow used: 6.24 (estimated)

 Volatilization from Water:
    Henry LC:  1.63E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.488E+007  hours   (3.12E+006 days)
    Half-Life from Model Lake : 8.169E+008  hours   (3.404E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              92.95  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.17  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       0.0104          0.947        1000       
   Water     2.37            1.44e+003    1000       
   Soil      34.9            2.88e+003    1000       
   Sediment  62.7            1.3e+004     0          
     Persistence Time: 4.13e+003 hr

Click to predict properties on the Chemicalize site


Advertisement