ChemSpider 2D Image | 2JGY63UVRO | C25H38O4

2JGY63UVRO

  • Molecular FormulaC25H38O4
  • Average mass402.567 Da
  • Monoisotopic mass402.277008 Da
  • ChemSpider ID2298559
  • defined stereocentres - 7 of 7 defined stereocentres


More details:






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

2JGY63UVRO
3-[(7R,8R,9S,10R,13S,14S,17R)-17-Hydroxy-10,13-dimethyl-3-oxo-7-propyl-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid [ACD/IUPAC Name]
3-[(7R,8R,9S,10R,13S,14S,17R)-17-Hydroxy-10,13-dimethyl-3-oxo-7-propyl-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propansäure [German] [ACD/IUPAC Name]
786592-95-8 [RN]
Acide 3-[(7R,8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-diméthyl-3-oxo-7-propyl-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tétradécahydro-1H-cyclopenta[a]phénanthrén-17-yl]propanoïque [French] [ACD/IUPAC Name]
OXPRENOATE
3-[(7R,8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-7-propyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid
3-[(7R,8R,9S,10R,13S,14S,17R)-17-hydroxy-3-keto-10,13-dimethyl-7-propyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propionic acid
RU28318
RU-28318
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

RU 28318 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 569.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.5 mmHg at 25°C
Enthalpy of Vaporization: 98.1±6.0 kJ/mol
Flash Point: 312.2±26.6 °C
Index of Refraction: 1.559
Molar Refractivity: 112.6±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.83
ACD/LogD (pH 5.5): 3.15
ACD/BCF (pH 5.5): 88.90
ACD/KOC (pH 5.5): 478.30
ACD/LogD (pH 7.4): 1.35
ACD/BCF (pH 7.4): 1.40
ACD/KOC (pH 7.4): 7.54
Polar Surface Area: 75 Å2
Polarizability: 44.6±0.5 10-24cm3
Surface Tension: 49.0±5.0 dyne/cm
Molar Volume: 348.7±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) =  4.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  515.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.16E-013  (Modified Grain method)
    Subcooled liquid VP: 6.23E-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):  1.652
       log Kow used: 4.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0436 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.08E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.655E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.87  (KowWin est)
  Log Kaw used:  -11.355  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.225
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0836
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0153  (months      )
   Biowin4 (Primary Survey Model) :   3.1699  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4092
   Biowin6 (MITI Non-Linear Model):   0.0479
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2623
 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):  8.31E-009 Pa (6.23E-011 mm Hg)
  Log Koa (Koawin est  ): 16.225
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  361 
       Octanol/air (Koa) model:  4.12E+003 
   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 = 113.3167 E-12 cm3/molecule-sec
      Half-Life =     0.094 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.133 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    :  2289
      Log Koc:  3.360 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 4.87 (estimated)

 Volatilization from Water:
    Henry LC:  1.08E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.088E+010  hours   (4.532E+008 days)
    Half-Life from Model Lake : 1.187E+011  hours   (4.944E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              73.16  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    72.52  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       0.00742         2.07         1000       
   Water     7.14            1.44e+003    1000       
   Soil      76.5            2.88e+003    1000       
   Sediment  16.4            1.3e+004     0          
     Persistence Time: 3.05e+003 hr




                    

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