ChemSpider 2D Image | 4,4,14-Trimethyl-18-norcholesta-8,24-dien-3-ol | C29H48O

4,4,14-Trimethyl-18-norcholesta-8,24-dien-3-ol

  • Molecular FormulaC29H48O
  • Average mass412.691 Da
  • Monoisotopic mass412.370514 Da
  • ChemSpider ID2019758

More details:

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

4,4,10,14-Tetramethyl-17-(6-methylhept-5-en-2-yl)gon-8-en-3-ol
4,4,14-Trimethyl-18-norcholesta-8,24-dien-3-ol [ACD/IUPAC Name]
4,4,14-Trimethyl-18-norcholesta-8,24-dien-3-ol [German] [ACD/IUPAC Name]
4,4,14-Triméthyl-18-norcholesta-8,24-dién-3-ol [French] [ACD/IUPAC Name]
Gon-8-en-3-ol, 17-(1,5-dimethyl-4-hexen-1-yl)-4,4,10,14-tetramethyl- [ACD/Index Name]
17-(1,5-Dimethylhex-4-enyl)-4,4,10,14-tetramethyl-2,3,4,5,6,7,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phe
17-(1,5-DIMETHYLHEX-4-ENYL)-4,4,10,14-TETRAMETHYL-2,3,4,5,6,7,10,11,12,13,14,15,16,17-TETRADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-3-OL
175205-40-0 [RN]
MFCD00277695 [MDL number]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 495.1±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 87.8±6.0 kJ/mol
Flash Point: 217.6±20.7 °C
Index of Refraction: 1.531
Molar Refractivity: 128.7±0.4 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 10.52
ACD/LogD (pH 5.5): 9.52
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 3601613.50
ACD/LogD (pH 7.4): 9.52
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 3601613.50
Polar Surface Area: 20 Å2
Polarizability: 51.0±0.5 10-24cm3
Surface Tension: 38.1±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) =  10.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  456.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.65E-011  (Modified Grain method)
    Subcooled liquid VP: 3.95E-009 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):  1.225e-005
       log Kow used: 10.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.6069e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.61E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.835E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  10.34  (KowWin est)
  Log Kaw used:  -1.831  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.171
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1580
   Biowin2 (Non-Linear Model)     :   0.0010
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8108  (months      )
   Biowin4 (Primary Survey Model) :   2.9214  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1132
   Biowin6 (MITI Non-Linear Model):   0.0075
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5805
 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):  5.27E-007 Pa (3.95E-009 mm Hg)
  Log Koa (Koawin est  ): 12.171
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.7 
       Octanol/air (Koa) model:  0.364 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.967 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 231.9074 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.553 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    50.393749 E-17 cm3/molecule-sec
      Half-Life =     0.023 Days (at 7E11 mol/cm3)
      Half-Life =     32.747 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.596E+006
      Log Koc:  6.556 

 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: 10.34 (estimated)

 Volatilization from Water:
    Henry LC:  0.000361 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      5.368  hours
    Half-Life from Model Lake :      228.9  hours   (9.538 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.00366         0.366        1000       
   Water     1.39            1.44e+003    1000       
   Soil      29.9            2.88e+003    1000       
   Sediment  68.7            1.3e+004     0          
     Persistence Time: 4.7e+003 hr

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