ChemSpider 2D Image | (6R)-2-Methyl-6-{(1R,3aS,4E,7aR)-7a-methyl-4-[(2Z)-2-(3-methylenetetrahydro-4H-pyran-4-ylidene)ethylidene]octahydro-1H-inden-1-yl}-2-heptanol | C26H42O2

(6R)-2-Methyl-6-{(1R,3aS,4E,7aR)-7a-methyl-4-[(2Z)-2-(3-methylenetetrahydro-4H-pyran-4-ylidene)ethylidene]octahydro-1H-inden-1-yl}-2-heptanol

  • Molecular FormulaC26H42O2
  • Average mass386.611 Da
  • Monoisotopic mass386.318481 Da
  • ChemSpider ID4948082

  • 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

(6R)-2-Methyl-6-{(1R,3aS,4E,7aR)-7a-methyl-4-[(2Z)-2-(3-methylenetetrahydro-4H-pyran-4-ylidene)ethylidene]octahydro-1H-inden-1-yl}-2-heptanol [ACD/IUPAC Name]
(6R)-2-Méthyl-6-{(1R,3aS,4E,7aR)-7a-méthyl-4-[(2Z)-2-(3-méthylènetétrahydro-4H-pyran-4-ylidène)éthylidène]octahydro-1H-indén-1-yl}-2-heptanol [French] [ACD/IUPAC Name]
(6R)-2-Methyl-6-{(1R,3aS,4E,7aR)-7a-methyl-4-[(2Z)-2-(3-methylentetrahydro-4H-pyran-4-yliden)ethyliden]octahydro-1H-inden-1-yl}-2-heptanol [German] [ACD/IUPAC Name]
1H-Indene-1-pentanol, octahydro-α,α,ε,7a-tetramethyl-4-[(2Z)-2-(tetrahydro-3-methylene-4H-pyran-4-ylidene)ethylidene]-, (εR,1R,3aS,4E,7aR)- [ACD/Index Name]
(5Z,7E)-2-oxa-9,10-seco-5,7,10(19)-cholestatrien-25-ol
113490-39-4 [RN]
25-hydroxy-3-deoxy-2-oxavitamin D3 / 25-hydroxy-3-deoxy-2-oxacholecalciferol
25-Hydroxy-3-deoxy-2-oxavitamin D3/25-hydroxy-3-deoxy-2-oxacholecalciferol
2-Oxa-3-deoxy-25-hydroxyvitamin D3
2-Oxa-3-deoxy-25-OH-D3

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

LMST03020040 [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: 502.6±43.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 88.9±6.0 kJ/mol
Flash Point: 205.8±22.4 °C
Index of Refraction: 1.526
Molar Refractivity: 118.4±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 7.30
ACD/LogD (pH 5.5): 6.87
ACD/BCF (pH 5.5): 98023.48
ACD/KOC (pH 5.5): 130128.73
ACD/LogD (pH 7.4): 6.87
ACD/BCF (pH 7.4): 98023.48
ACD/KOC (pH 7.4): 130128.73
Polar Surface Area: 29 Å2
Polarizability: 47.0±0.5 10-24cm3
Surface Tension: 38.3±5.0 dyne/cm
Molar Volume: 386.0±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) =  8.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  440.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.62E-010  (Modified Grain method)
    Subcooled liquid VP: 1.14E-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):  0.0006264
       log Kow used: 8.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.013408 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.53E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.940E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.53  (KowWin est)
  Log Kaw used:  -4.204  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.734
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1517
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9119  (months      )
   Biowin4 (Primary Survey Model) :   2.9733  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0053
   Biowin6 (MITI Non-Linear Model):   0.0072
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6711
 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):  1.52E-006 Pa (1.14E-008 mm Hg)
  Log Koa (Koawin est  ): 12.734
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.97 
       Octanol/air (Koa) model:  1.33 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.986 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  0.991 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 302.2715 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.477 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   223.583740 E-17 cm3/molecule-sec
      Half-Life =     0.005 Days (at 7E11 mol/cm3)
      Half-Life =      7.381 Min
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.264E+004
      Log Koc:  4.861 

 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 = 2.718 (BCF = 522.9)
       log Kow used: 8.53 (estimated)

 Volatilization from Water:
    Henry LC:  1.53E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      754.4  hours   (31.43 days)
    Half-Life from Model Lake :       8395  hours   (349.8 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.0011          0.107        1000       
   Water     1.4             1.44e+003    1000       
   Soil      29.7            2.88e+003    1000       
   Sediment  68.9            1.3e+004     0          
     Persistence Time: 4.68e+003 hr

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