ChemSpider 2D Image | cingestol | C20H28O

cingestol

  • Molecular FormulaC20H28O
  • Average mass284.436 Da
  • Monoisotopic mass284.214020 Da
  • ChemSpider ID10128646
  • defined stereocentres - 6 of 6 defined stereocentres


More details:






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

(17a)-19-Norpregn-5-en-20-yn-17-ol
(17α)-19-Norpregn-5-en-20-in-17-ol [German] [ACD/IUPAC Name]
(17α)-19-Norpregn-5-en-20-yn-17-ol [ACD/IUPAC Name]
(17α)-19-Norprégn-5-én-20-yn-17-ol [French] [ACD/IUPAC Name]
16915-71-2 [RN]
19-Nor-17a-pregn-5-en-20-yn-17-ol
19-Nor-17α-pregn-5-en-20-yn-17-ol
19-Nor-17α-pregn-5-en-20-yn-17β-ol
19-Norpregn-5-en-20-yn-17-ol, (17α)-
240-964-1 [EINECS]
More...

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

D03509 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 399.6±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 75.2±6.0 kJ/mol
Flash Point: 176.9±20.9 °C
Index of Refraction: 1.568
Molar Refractivity: 85.4±0.4 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 5.83
ACD/LogD (pH 5.5): 5.28
ACD/BCF (pH 5.5): 6071.01
ACD/KOC (pH 5.5): 17768.47
ACD/LogD (pH 7.4): 5.28
ACD/BCF (pH 7.4): 6071.00
ACD/KOC (pH 7.4): 17768.43
Polar Surface Area: 20 Å2
Polarizability: 33.9±0.5 10-24cm3
Surface Tension: 45.4±5.0 dyne/cm
Molar Volume: 261.2±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) =  4.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  367.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  132.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.38E-007  (Modified Grain method)
    Subcooled liquid VP: 1.63E-006 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):  4.294
       log Kow used: 4.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.206 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Propargyl Alc-hindered

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.85E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.203E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.75  (KowWin est)
  Log Kaw used:  -3.934  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.684
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2443
   Biowin2 (Non-Linear Model)     :   0.0112
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1463  (months      )
   Biowin4 (Primary Survey Model) :   3.1305  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2351
   Biowin6 (MITI Non-Linear Model):   0.0381
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9078
 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):  0.000217 Pa (1.63E-006 mm Hg)
  Log Koa (Koawin est  ): 8.684
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0138 
       Octanol/air (Koa) model:  0.000119 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.333 
       Mackay model           :  0.525 
       Octanol/air (Koa) model:  0.0094 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 119.7341 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.072 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.002998 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.375 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.429 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.943E+004
      Log Koc:  4.469 

 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 = 2.957 (BCF = 906.5)
       log Kow used: 4.75 (estimated)

 Volatilization from Water:
    Henry LC:  2.85E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      348.2  hours   (14.51 days)
    Half-Life from Model Lake :       3940  hours   (164.2 days)

 Removal In Wastewater Treatment:
    Total removal:              68.26  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    67.60  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0122          0.493        1000       
   Water     10.5            1.44e+003    1000       
   Soil      71.2            2.88e+003    1000       
   Sediment  18.3            1.3e+004     0          
     Persistence Time: 1.95e+003 hr




                    

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