ChemSpider 2D Image | Rofleponide | C25H34F2O6

Rofleponide

  • Molecular FormulaC25H34F2O6
  • Average mass468.531 Da
  • Monoisotopic mass468.232330 Da
  • ChemSpider ID2316734

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(4aS,4bR,5S,6aS,6bS,8R,9aR,10aS,10bS,12S)-4b,12-Difluor-6b-glycoloyl-5-hydroxy-4a,6a-dimethyl-8-propyl-3,4,4a,4b,5,6,6a,6b,9a,10,10a,10b,11,12-tetradecahydro-2H-naphtho[2',1':4,5]indeno[1,2-d][1,3]dio xol-2-on [German] [ACD/IUPAC Name]
(4aS,4bR,5S,6aS,6bS,8R,9aR,10aS,10bS,12S)-4b,12-Difluoro-5-hydroxy-6b-(2-hydroxyacétyl)-4a,6a-diméthyl-8-propyl-3,4,4a,4b,5,6,6a,6b,9a,10,10a,10b,11,12-tétradécahydro-2H-naphto[2',1':4,5]indéno[1,2-d] [1,3]dioxol-2-one [French] [ACD/IUPAC Name]
(4aS,4bR,5S,6aS,6bS,8R,9aR,10aS,10bS,12S)-4b,12-Difluoro-6b-glycoloyl-5-hydroxy-4a,6a-dimethyl-8-propyl-3,4,4a,4b,5,6,6a,6b,9a,10,10a,10b,11,12-tetradecahydro-2H-naphtho[2',1':4,5]indeno[1,2-d][1,3]di oxol-2-one [ACD/IUPAC Name]
(6a,11b,16a)-6,9-Difluoro-11,16,17,21-tetrahydroxypregn-4-ene-3,20-dione Cyclic (R)-16,17-Acetal with Butyraldehyde
144459-70-1 [RN]
2H-Naphth[2',1':4,5]indeno[1,2-d][1,3]dioxol-2-one, 4b,12-difluoro-3,4,4a,4b,5,6,6a,6b,9a,10,10a,10b,11,12-tetradecahydro-5-hydroxy-6b-(2-hydroxyacetyl)-4a,6a-dimethyl-8-propyl-, (4aS,4bR,5S,6aS,6bS,8 R,9aR,10aS,10bS,12S)- [ACD/Index Name]
R9IQ7GVL3E
Rofleponide [INN]
Rofleponide [INN]
(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

7256 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 597.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.8 mmHg at 25°C
Enthalpy of Vaporization: 102.1±6.0 kJ/mol
Flash Point: 314.9±30.1 °C
Index of Refraction: 1.560
Molar Refractivity: 114.2±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.58
ACD/LogD (pH 5.5): 2.46
ACD/BCF (pH 5.5): 43.36
ACD/KOC (pH 5.5): 516.97
ACD/LogD (pH 7.4): 2.46
ACD/BCF (pH 7.4): 43.36
ACD/KOC (pH 7.4): 516.97
Polar Surface Area: 93 Å2
Polarizability: 45.3±0.5 10-24cm3
Surface Tension: 51.0±5.0 dyne/cm
Molar Volume: 353.3±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) =  2.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  537.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.45E-014  (Modified Grain method)
    Subcooled liquid VP: 3.91E-012 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):  6.878
       log Kow used: 2.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.0011 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 :   5.54E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.196E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.60  (KowWin est)
  Log Kaw used:  -9.645  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.245
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5748
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5729  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7530  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5131
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1312
 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):  5.21E-010 Pa (3.91E-012 mm Hg)
  Log Koa (Koawin est  ): 12.245
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.75E+003 
       Octanol/air (Koa) model:  0.432 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.972 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 115.7987 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.108 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 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    :  10
      Log Koc:  1.000 

 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 = 1.300 (BCF = 19.96)
       log Kow used: 2.60 (estimated)

 Volatilization from Water:
    Henry LC:  5.54E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.288E+008  hours   (9.532E+006 days)
    Half-Life from Model Lake : 2.496E+009  hours   (1.04E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               3.41  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.31  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       0.0291          2.03         1000       
   Water     14.1            4.32e+003    1000       
   Soil      85.7            8.64e+003    1000       
   Sediment  0.156           3.89e+004    0          
     Persistence Time: 2.99e+003 hr

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