ChemSpider 2D Image | 6-(Hydroxyimino)cholest-7-ene-2,3,14,20,22,25-hexol | C27H45NO7

6-(Hydroxyimino)cholest-7-ene-2,3,14,20,22,25-hexol

  • Molecular FormulaC27H45NO7
  • Average mass495.649 Da
  • Monoisotopic mass495.319611 Da
  • ChemSpider ID4019719

More details:

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

6-(Hydroxyimino)cholest-7-en-2,3,14,20,22,25-hexol [German] [ACD/IUPAC Name]
6-(Hydroxyimino)cholest-7-ene-2,3,14,20,22,25-hexol [ACD/IUPAC Name]
6-(Hydroxyimino)cholest-7-ène-2,3,14,20,22,25-hexol [French] [ACD/IUPAC Name]
Cholest-7-en-6-one, 2,3,14,20,22,25-hexahydroxy-, oxime [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 729.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.4 mmHg at 25°C
Enthalpy of Vaporization: 121.6±6.0 kJ/mol
Flash Point: 509.1±22.1 °C
Index of Refraction: 1.625
Molar Refractivity: 127.5±0.5 cm3
#H bond acceptors: 8
#H bond donors: 7
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: -0.05
ACD/LogD (pH 5.5): 0.94
ACD/BCF (pH 5.5): 3.04
ACD/KOC (pH 5.5): 77.21
ACD/LogD (pH 7.4): 0.94
ACD/BCF (pH 7.4): 3.04
ACD/KOC (pH 7.4): 77.18
Polar Surface Area: 154 Å2
Polarizability: 50.6±0.5 10-24cm3
Surface Tension: 53.1±7.0 dyne/cm
Molar Volume: 360.8±7.0 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) =  0.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  656.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  285.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.35E-019  (Modified Grain method)
    Subcooled liquid VP: 1.04E-016 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):  424.3
       log Kow used: 0.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  91188 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.57E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.075E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.30  (KowWin est)
  Log Kaw used:  -13.571  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.871
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0681
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5231  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7538  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2960
   Biowin6 (MITI Non-Linear Model):   0.0059
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5449
 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-014 Pa (1.04E-016 mm Hg)
  Log Koa (Koawin est  ): 13.871
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.16E+008 
       Octanol/air (Koa) model:  18.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 170.7187 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.752 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 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    :  1.251E+006
      Log Koc:  6.097 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.30 (estimated)

 Volatilization from Water:
    Henry LC:  6.57E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.984E+012  hours   (8.267E+010 days)
    Half-Life from Model Lake : 2.164E+013  hours   (9.018E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.0648          1.42         1000       
   Water     58              4.32e+003    1000       
   Soil      41.9            8.64e+003    1000       
   Sediment  0.117           3.89e+004    0          
     Persistence Time: 971 hr

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