ChemSpider 2D Image | (1S,3R,5Z,7E,22E)-24-(2-Hydroxy-2-methylpropoxy)-9,10-secochola-5,7,10,22-tetraene-1,3-diol | C28H44O4

(1S,3R,5Z,7E,22E)-24-(2-Hydroxy-2-methylpropoxy)-9,10-secochola-5,7,10,22-tetraene-1,3-diol

  • Molecular FormulaC28H44O4
  • Average mass444.647 Da
  • Monoisotopic mass444.323975 Da
  • ChemSpider ID8130761
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 6 defined stereocentres


More details:






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

(1S,3R,5Z,7E,22E)-24-(2-Hydroxy-2-methylpropoxy)-9,10-secochola-5,7,10,22-tetraen-1,3-diol [German] [ACD/IUPAC Name]
(1S,3R,5Z,7E,22E)-24-(2-Hydroxy-2-methylpropoxy)-9,10-secochola-5,7,10,22-tetraene-1,3-diol [ACD/IUPAC Name]
(1S,3R,5Z,7E,22E)-24-(2-Hydroxy-2-méthylpropoxy)-9,10-sécochola-5,7,10,22-tétraène-1,3-diol [French] [ACD/IUPAC Name]
1,3-Cyclohexanediol, 4-methylene-5-[(2E)-2-[(1R,3aS,7aR)-octahydro-1-[(1R,2E)-4-(2-hydroxy-2-methylpropoxy)-1-methyl-2-buten-1-yl]-7a-methyl-4H-inden-4-ylidene]ethylidene]-, (1R,3S,5Z)- [ACD/Index Name]
153364-87-5 [RN]
ZK 156979

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

Density: 1.1±0.1 g/cm3
Boiling Point: 595.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.8 mmHg at 25°C
Enthalpy of Vaporization: 101.9±6.0 kJ/mol
Flash Point: 314.1±30.1 °C
Index of Refraction: 1.554
Molar Refractivity: 130.6±0.4 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.34
ACD/LogD (pH 5.5): 4.97
ACD/BCF (pH 5.5): 3543.44
ACD/KOC (pH 5.5): 12085.72
ACD/LogD (pH 7.4): 4.97
ACD/BCF (pH 7.4): 3543.44
ACD/KOC (pH 7.4): 12085.72
Polar Surface Area: 70 Å2
Polarizability: 51.8±0.5 10-24cm3
Surface Tension: 45.5±5.0 dyne/cm
Molar Volume: 407.3±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) =  6.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  537.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.81E-015  (Modified Grain method)
    Subcooled liquid VP: 1.09E-012 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):  0.00355
       log Kow used: 6.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.9661 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.16E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.122E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.62  (KowWin est)
  Log Kaw used:  -6.889  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.509
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1381
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1036  (months      )
   Biowin4 (Primary Survey Model) :   3.1485  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1231
   Biowin6 (MITI Non-Linear Model):   0.0042
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3797
 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):  1.45E-010 Pa (1.09E-012 mm Hg)
  Log Koa (Koawin est  ): 13.509
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.06E+004 
       Octanol/air (Koa) model:  7.93 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 383.7705 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 391.3705 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   20.067 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   19.677 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   236.583740 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =   243.583740 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     6.975 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     6.775 Min (at 7E11 mol/cm3) [Trans-isomer]
   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    :  2.001E+004
      Log Koc:  4.301 

 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 = 4.400 (BCF = 2.513e+004)
       log Kow used: 6.62 (estimated)

 Volatilization from Water:
    Henry LC:  3.16E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.907E+005  hours   (1.628E+004 days)
    Half-Life from Model Lake : 4.262E+006  hours   (1.776E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.58  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.80  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       0.00108         0.099        1000       
   Water     1.83            1.44e+003    1000       
   Soil      31.7            2.88e+003    1000       
   Sediment  66.5            1.3e+004     0          
     Persistence Time: 4.39e+003 hr




                    

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