ChemSpider 2D Image | M21W049AQY | C26H38O3

M21W049AQY

  • Molecular FormulaC26H38O3
  • Average mass398.578 Da
  • Monoisotopic mass398.282104 Da
  • ChemSpider ID207143
  • defined stereocentres - 6 of 6 defined stereocentres


More details:






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

(17β)-3-Oxoestr-4-en-17-yl 3-cyclopentylpropanoate [ACD/IUPAC Name]
(17β)-3-Oxoestr-4-en-17-yl-3-cyclopentylpropanoat [German] [ACD/IUPAC Name]
17β-Hydroxyestr-4-en-3-one 17-(3-cyclopentylpropionate)
17-β-Hydroxyestr-4-en-3-one 3-cyclopentylpropionate (ester)
17β-Hydroxyestr-4-en-3-one cyclopentanepropionate
210-006-7 [EINECS]
3-Cyclopentylpropanoate de (17β)-3-oxoestr-4-én-17-yle [French] [ACD/IUPAC Name]
601-63-8 [RN]
Cyclopentanepropanoic acid, (17β)-3-oxoestr-4-en-17-yl ester [ACD/Index Name]
Estr-4-en-3-one, 17- (3-cyclopentyl-1-oxopropoxy)-, (17β)-
More...

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

C14603 [DBID]
NSC40578 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 525.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.9±3.0 kJ/mol
Flash Point: 224.8±30.2 °C
Index of Refraction: 1.549
Molar Refractivity: 113.8±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 6.45
ACD/LogD (pH 5.5): 5.77
ACD/BCF (pH 5.5): 14401.42
ACD/KOC (pH 5.5): 32974.19
ACD/LogD (pH 7.4): 5.77
ACD/BCF (pH 7.4): 14401.42
ACD/KOC (pH 7.4): 32974.19
Polar Surface Area: 43 Å2
Polarizability: 45.1±0.5 10-24cm3
Surface Tension: 44.2±5.0 dyne/cm
Molar Volume: 357.9±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) =  6.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  467.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.24E-009  (Modified Grain method)
    Subcooled liquid VP: 1.76E-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):  0.00748
       log Kow used: 6.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.018191 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.18E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.272E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.58  (KowWin est)
  Log Kaw used:  -4.767  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.347
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5549
   Biowin2 (Non-Linear Model)     :   0.3213
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2239  (months      )
   Biowin4 (Primary Survey Model) :   3.3260  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4722
   Biowin6 (MITI Non-Linear Model):   0.0883
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0228
 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):  2.35E-005 Pa (1.76E-007 mm Hg)
  Log Koa (Koawin est  ): 11.347
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.128 
       Octanol/air (Koa) model:  0.0546 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.822 
       Mackay model           :  0.911 
       Octanol/air (Koa) model:  0.814 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 114.0841 E-12 cm3/molecule-sec
      Half-Life =     0.094 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.125 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.866 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.416E+005
      Log Koc:  5.533 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.951E-002  L/mol-sec
  Kb Half-Life at pH 8:     162.025  days   
  Kb Half-Life at pH 7:       4.436  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.368 (BCF = 2.333e+004)
       log Kow used: 6.58 (estimated)

 Volatilization from Water:
    Henry LC:  4.18E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2798  hours   (116.6 days)
    Half-Life from Model Lake :  3.07E+004  hours   (1279 days)

 Removal In Wastewater Treatment:
    Total removal:              93.54  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.76  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       0.0141          1.4          1000       
   Water     1.85            1.44e+003    1000       
   Soil      32.6            2.88e+003    1000       
   Sediment  65.5            1.3e+004     0          
     Persistence Time: 4.44e+003 hr




                    

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