ChemSpider 2D Image | 21-Phenylpregn-16-en-20-yn-3-yl acetate | C29H36O2

21-Phenylpregn-16-en-20-yn-3-yl acetate

  • Molecular FormulaC29H36O2
  • Average mass416.595 Da
  • Monoisotopic mass416.271515 Da
  • ChemSpider ID2029592

More details:

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

21-Phenylpregn-16-en-20-in-3-yl-acetat [German] [ACD/IUPAC Name]
21-Phenylpregn-16-en-20-yn-3-yl acetate [ACD/IUPAC Name]
Acétate de 21-phénylprégn-16-én-20-yn-3-yle [French] [ACD/IUPAC Name]
Pregn-16-en-20-yn-3-ol, 21-phenyl-, acetate [ACD/Index Name]
21-phenylpregn-16-en-20-yn-3-yl acetate (en)

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

Density: 1.1±0.1 g/cm3
Boiling Point: 514.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.6±3.0 kJ/mol
Flash Point: 217.4±27.5 °C
Index of Refraction: 1.582
Molar Refractivity: 124.5±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 9.25
ACD/LogD (pH 5.5): 7.50
ACD/BCF (pH 5.5): 294047.59
ACD/KOC (pH 5.5): 285671.75
ACD/LogD (pH 7.4): 7.50
ACD/BCF (pH 7.4): 294047.59
ACD/KOC (pH 7.4): 285671.75
Polar Surface Area: 26 Å2
Polarizability: 49.4±0.5 10-24cm3
Surface Tension: 46.9±5.0 dyne/cm
Molar Volume: 373.1±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) =  7.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  479.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.2E-009  (Modified Grain method)
    Subcooled liquid VP: 9.09E-008 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):  0.0004025
       log Kow used: 7.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0012291 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.47E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.634E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.94  (KowWin est)
  Log Kaw used:  -3.221  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.161
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4836
   Biowin2 (Non-Linear Model)     :   0.3834
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0165  (months      )
   Biowin4 (Primary Survey Model) :   3.1736  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2202
   Biowin6 (MITI Non-Linear Model):   0.0131
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9946
 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):  1.21E-005 Pa (9.09E-008 mm Hg)
  Log Koa (Koawin est  ): 11.161
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.248 
       Octanol/air (Koa) model:  0.0356 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.899 
       Mackay model           :  0.952 
       Octanol/air (Koa) model:  0.74 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 165.7800 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.774 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.173500 E-17 cm3/molecule-sec
      Half-Life =     0.977 Days (at 7E11 mol/cm3)
      Half-Life =     23.438 Hrs
   Fraction sorbed to airborne particulates (phi): 0.926 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.723E+007
      Log Koc:  7.236 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.014E-002  L/mol-sec
  Kb Half-Life at pH 8:     266.184  days   
  Kb Half-Life at pH 7:       7.288  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.527 (BCF = 3362)
       log Kow used: 7.94 (estimated)

 Volatilization from Water:
    Henry LC:  1.47E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      83.38  hours   (3.474 days)
    Half-Life from Model Lake :       1081  hours   (45.03 days)

 Removal In Wastewater Treatment:
    Total removal:              94.01  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.23  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       0.0137          1.45         1000       
   Water     1.4             1.44e+003    1000       
   Soil      30.6            2.88e+003    1000       
   Sediment  68              1.3e+004     0          
     Persistence Time: 4.74e+003 hr

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