ChemSpider 2D Image | ISOTACHYSTEROL 3 | C27H44O

ISOTACHYSTEROL 3

  • Molecular FormulaC27H44O
  • Average mass384.638 Da
  • Monoisotopic mass384.339203 Da
  • ChemSpider ID4446803

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(3S,6E)-9,10-Secocholesta-5(10),6,8(14)-trien-3-ol [ACD/IUPAC Name]
(3S,6E)-9,10-Secocholesta-5(10),6,8(14)-trien-3-ol [German] [ACD/IUPAC Name]
(3S,6E)-9,10-Sécocholesta-5(10),6,8(14)-trién-3-ol [French] [ACD/IUPAC Name]
22350-43-2 [RN]
3-Cyclohexen-1-ol, 3-[(E)-2-[(1R,7aR)-1-[(1R)-1,5-dimethylhexyl]-2,3,5,6,7,7a-hexahydro-7a-methyl-1H-inden-4-yl]ethenyl]-4-methyl-, (1S)- [ACD/Index Name]
ISOTACHYSTEROL 3
(1S)-3-[(E)-2-[(1R,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,5,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-ol
(6E)-(3S)-9,10-seco-5(10),6,8(14)-cholestatrien-3-ol
857195-12-1 [RN]
isotachysterol_3
More...

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

I627F2EB69 [DBID]
LMST03020224 [DBID]
UNII:I627F2EB69 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 500.9±29.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 88.6±6.0 kJ/mol
Flash Point: 215.5±16.5 °C
Index of Refraction: 1.527
Molar Refractivity: 121.2±0.4 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 9.72
ACD/LogD (pH 5.5): 8.67
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 1245101.75
ACD/LogD (pH 7.4): 8.67
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 1245101.75
Polar Surface Area: 20 Å2
Polarizability: 48.1±0.5 10-24cm3
Surface Tension: 37.6±5.0 dyne/cm
Molar Volume: 394.2±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) =  10.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  450.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.89E-010  (Modified Grain method)
    Subcooled liquid VP: 6.01E-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):  2.011e-005
       log Kow used: 10.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00049247 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.20E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.757E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  10.29  (KowWin est)
  Log Kaw used:  -1.883  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.173
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5392
   Biowin2 (Non-Linear Model)     :   0.0448
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2970  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2688  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0406
   Biowin6 (MITI Non-Linear Model):   0.0134
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0452
 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):  8.01E-007 Pa (6.01E-009 mm Hg)
  Log Koa (Koawin est  ): 12.173
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.74 
       Octanol/air (Koa) model:  0.366 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.967 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 346.9137 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.199 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   229.839996 E-17 cm3/molecule-sec
      Half-Life =     0.005 Days (at 7E11 mol/cm3)
      Half-Life =      7.180 Min
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.515E+006
      Log Koc:  6.180 

 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: 10.29 (estimated)

 Volatilization from Water:
    Henry LC:  0.00032 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5.59  hours
    Half-Life from Model Lake :      225.4  hours   (9.393 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       0.00159         0.103        1000       
   Water     1.9             900          1000       
   Soil      28              1.8e+003     1000       
   Sediment  70.1            8.1e+003     0          
     Persistence Time: 3.1e+003 hr

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