ChemSpider 2D Image | 1V2C47TW7H | C29H33FO4

1V2C47TW7H

  • Molecular FormulaC29H33FO4
  • Average mass464.568 Da
  • Monoisotopic mass464.236298 Da
  • ChemSpider ID5292887

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(4aS,4bR,5S,6aS,6bS,12aS,13aS,13bS)-4b-Fluor-6b-glycoloyl-5-hydroxy-4a,6a-dimethyl-4a,4b,5,6,6a,6b,7,12,12a,13,13a,13b,14,15-tetradecahydro-2H-benzo[5,6]indeno[2,1-a]phenanthren-2-on [German] [ACD/IUPAC Name]
(4aS,4bR,5S,6aS,6bS,12aS,13aS,13bS)-4b-Fluoro-5-hydroxy-6b-(2-hydroxyacétyl)-4a,6a-diméthyl-4a,4b,5,6,6a,6b,7,12,12a,13,13a,13b,14,15-tétradécahydro-2H-benzo[5,6]indéno[2,1-a]phénanthrén-2-one [French] [ACD/IUPAC Name]
(4aS,4bR,5S,6aS,6bS,12aS,13aS,13bS)-4b-Fluoro-6b-glycoloyl-5-hydroxy-4a,6a-dimethyl-4a,4b,5,6,6a,6b,7,12,12a,13,13a,13b,14,15-tetradecahydro-2H-benzo[5,6]indeno[2,1-a]phenanthren-2-one [ACD/IUPAC Name]
1V2C47TW7H
2H-Benz[5,6]indeno[2,1-a]phenanthren-2-one, 4b-fluoro-4a,4b,5,6,6a,6b,7,12,12a,13,13a,13b,14,15-tetradecahydro-5-hydroxy-6b-(2-hydroxyacetyl)-4a,6a-dimethyl-, (4aS,4bR,5S,6aS,6bS,12aS,13aS,13bS)- [ACD/Index Name]
Naflocort anhydrous
naflocort
Naflocortum
UNII:1V2C47TW7H
UNII-1V2C47TW7H

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

5442 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 634.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 98.6±3.0 kJ/mol
Flash Point: 337.6±31.5 °C
Index of Refraction: 1.630
Molar Refractivity: 126.0±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.08
ACD/LogD (pH 5.5): 4.59
ACD/BCF (pH 5.5): 1805.52
ACD/KOC (pH 5.5): 7458.89
ACD/LogD (pH 7.4): 4.59
ACD/BCF (pH 7.4): 1805.52
ACD/KOC (pH 7.4): 7458.85
Polar Surface Area: 75 Å2
Polarizability: 50.0±0.5 10-24cm3
Surface Tension: 58.0±5.0 dyne/cm
Molar Volume: 354.4±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) =  3.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  574.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  247.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.21E-016  (Modified Grain method)
    Subcooled liquid VP: 2.4E-013 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):  1.202
       log Kow used: 3.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.28339 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-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.684E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.51  (KowWin est)
  Log Kaw used:  -9.133  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.643
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2311
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4493  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6411  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2946
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3204
 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):  3.2E-011 Pa (2.4E-013 mm Hg)
  Log Koa (Koawin est  ): 12.643
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.38E+004 
       Octanol/air (Koa) model:  1.08 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.989 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  81.2578 E-12 cm3/molecule-sec
      Half-Life =     0.132 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.580 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.312500 E-17 cm3/molecule-sec
      Half-Life =     0.873 Days (at 7E11 mol/cm3)
      Half-Life =     20.955 Hrs
   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    :  4544
      Log Koc:  3.657 

 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 = 1.356 (BCF = 22.7)
       log Kow used: 3.51 (estimated)

 Volatilization from Water:
    Henry LC:  1.8E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.011E+007  hours   (2.921E+006 days)
    Half-Life from Model Lake : 7.648E+008  hours   (3.187E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              13.26  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.08  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       0.0254          2.74         1000       
   Water     7.07            4.32e+003    1000       
   Soil      92.1            8.64e+003    1000       
   Sediment  0.791           3.89e+004    0          
     Persistence Time: 4.49e+003 hr

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