ChemSpider 2D Image | 16-Hydroxy-14-methyl-3-(methylamino)-4-methylene-9,19-cyclopregnan-20-one | C24H37NO2

16-Hydroxy-14-methyl-3-(methylamino)-4-methylene-9,19-cyclopregnan-20-one

  • Molecular FormulaC24H37NO2
  • Average mass371.556 Da
  • Monoisotopic mass371.282440 Da
  • ChemSpider ID233548

More details:

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

16-Hydroxy-14-methyl-3-(methylamino)-4-methylen-9,19-cyclopregnan-20-on [German] [ACD/IUPAC Name]
16-Hydroxy-14-methyl-3-(methylamino)-4-methylene-9,19-cyclopregnan-20-one [ACD/IUPAC Name]
16-Hydroxy-14-méthyl-3-(méthylamino)-4-méthylène-9,19-cycloprégnan-20-one [French] [ACD/IUPAC Name]
9,19-Cyclopregnan-20-one, 16-hydroxy-14-methyl-3-(methylamino)-4-methylene- [ACD/Index Name]
16-hydroxy-14-methyl-3-(methylamino)-4-methylidene-9,19-cyclopregnan-20-one
4236-73-1 [RN]
CYCLOBUXOXINE

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

NCI60_000062 [DBID]
NSC102243 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 496.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 88.1±6.0 kJ/mol
Flash Point: 254.3±28.7 °C
Index of Refraction: 1.566
Molar Refractivity: 107.7±0.4 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.64
ACD/LogD (pH 5.5): 0.41
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.56
ACD/LogD (pH 7.4): 0.97
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.66
Polar Surface Area: 49 Å2
Polarizability: 42.7±0.5 10-24cm3
Surface Tension: 45.0±5.0 dyne/cm
Molar Volume: 330.1±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) =  4.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  437.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.3E-010  (Modified Grain method)
    Subcooled liquid VP: 1.48E-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):  10.03
       log Kow used: 4.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.6843 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.73E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.609E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.29  (KowWin est)
  Log Kaw used:  -10.150  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.440
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1543
   Biowin2 (Non-Linear Model)     :   0.0006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6915  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8484  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4234
   Biowin6 (MITI Non-Linear Model):   0.0248
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8109
 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):  1.97E-006 Pa (1.48E-008 mm Hg)
  Log Koa (Koawin est  ): 14.440
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.52 
       Octanol/air (Koa) model:  67.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.982 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 169.8964 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.755 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.204E+004
      Log Koc:  4.343 

 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 = 2.607 (BCF = 404.4)
       log Kow used: 4.29 (estimated)

 Volatilization from Water:
    Henry LC:  1.73E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.524E+008  hours   (2.718E+007 days)
    Half-Life from Model Lake : 7.117E+009  hours   (2.965E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              44.73  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    44.29  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       0.000209        1.42         1000       
   Water     3.81            4.32e+003    1000       
   Soil      92.7            8.64e+003    1000       
   Sediment  3.46            3.89e+004    0          
     Persistence Time: 8.27e+003 hr

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