ChemSpider 2D Image | 17-Hydroxy-16-methyl-20-oxopregn-5-en-3-yl 3-(4-morpholinyl)propanoate | C29H45NO5

17-Hydroxy-16-methyl-20-oxopregn-5-en-3-yl 3-(4-morpholinyl)propanoate

  • Molecular FormulaC29H45NO5
  • Average mass487.671 Da
  • Monoisotopic mass487.329773 Da
  • ChemSpider ID4424270

More details:

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

17-Hydroxy-16-methyl-20-oxopregn-5-en-3-yl 3-(4-morpholinyl)propanoate [ACD/IUPAC Name]
17-Hydroxy-16-methyl-20-oxopregn-5-en-3-yl-3-(4-morpholinyl)propanoat [German] [ACD/IUPAC Name]
3-(4-Morpholinyl)propanoate de 17-hydroxy-16-méthyl-20-oxoprégn-5-én-3-yle [French] [ACD/IUPAC Name]
4-Morpholinepropanoic acid, 17-hydroxy-16-methyl-20-oxopregn-5-en-3-yl ester [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 604.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.9 mmHg at 25°C
Enthalpy of Vaporization: 103.1±6.0 kJ/mol
Flash Point: 319.1±31.5 °C
Index of Refraction: 1.562
Molar Refractivity: 134.8±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.49
ACD/LogD (pH 5.5): 3.39
ACD/BCF (pH 5.5): 124.55
ACD/KOC (pH 5.5): 558.86
ACD/LogD (pH 7.4): 4.37
ACD/BCF (pH 7.4): 1200.26
ACD/KOC (pH 7.4): 5385.47
Polar Surface Area: 76 Å2
Polarizability: 53.5±0.5 10-24cm3
Surface Tension: 49.1±5.0 dyne/cm
Molar Volume: 415.9±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) =  4.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  540.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.25E-014  (Modified Grain method)
    Subcooled liquid VP: 1.04E-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):  3.114
       log Kow used: 4.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  38.006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.09E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.288E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.04  (KowWin est)
  Log Kaw used:  -10.538  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.578
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4080
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3393  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5928  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2281
   Biowin6 (MITI Non-Linear Model):   0.0060
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.1815
 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):  1.39E-009 Pa (1.04E-011 mm Hg)
  Log Koa (Koawin est  ): 14.578
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.16E+003 
       Octanol/air (Koa) model:  92.9 
   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 = 268.5398 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.678 Min
   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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5405
      Log Koc:  3.733 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.019E-002  L/mol-sec
  Kb Half-Life at pH 8:     265.755  days   
  Kb Half-Life at pH 7:       7.276  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.409 (BCF = 256.6)
       log Kow used: 4.04 (estimated)

 Volatilization from Water:
    Henry LC:  7.09E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.824E+009  hours   (7.599E+007 days)
    Half-Life from Model Lake : 1.989E+010  hours   (8.289E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              31.92  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    31.59  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       0.00729         0.76         1000       
   Water     6.27            4.32e+003    1000       
   Soil      90.7            8.64e+003    1000       
   Sediment  2.99            3.89e+004    0          
     Persistence Time: 4.68e+003 hr

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