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Search term: BIJNHUIMVLZCMI-CLBROTPQSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | (4S,5S)-5-{(2R)-2-[(1R,3aS,4E,7aR)-4-{(2Z)-2-[(3S,5R)-3,5-Dihydroxy-2-methylenecyclohexylidene]ethylidene}-7a-methyloctahydro-1H-inden-1-yl]propyl}-3-methylene-4-propyldihydro-2(3H)-furanone (non-pref erred name) | C30H44O4

(4S,5S)-5-{(2R)-2-[(1R,3aS,4E,7aR)-4-{(2Z)-2-[(3S,5R)-3,5-Dihydroxy-2-methylenecyclohexylidene]ethylidene}-7a-methyloctahydro-1H-inden-1-yl]propyl}-3-methylene-4-propyldihydro-2(3H)-furanone (non-pref erred name)

  • Molecular FormulaC30H44O4
  • Average mass468.668 Da
  • Monoisotopic mass468.323975 Da
  • ChemSpider ID10168099

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(4S,5S)-5-{(2R)-2-[(1R,3aS,4E,7aR)-4-{(2Z)-2-[(3S,5R)-3,5-Dihydroxy-2-methylencyclohexyliden]ethyliden}-7a-methyloctahydro-1H-inden-1-yl]propyl}-3-methylen-4-propyldihydro-2(3H)-furanon (non-preferred name) [German] [ACD/IUPAC Name]
(4S,5S)-5-{(2R)-2-[(1R,3aS,4E,7aR)-4-{(2Z)-2-[(3S,5R)-3,5-Dihydroxy-2-methylenecyclohexylidene]ethylidene}-7a-methyloctahydro-1H-inden-1-yl]propyl}-3-methylene-4-propyldihydro-2(3H)-furanone (non-pref erred name) [ACD/IUPAC Name]
(4S,5S)-5-{(2R)-2-[(1R,3aS,4E,7aR)-4-{(2Z)-2-[(3S,5R)-3,5-Dihydroxy-2-méthylènecyclohexylidène]éthylidène}-7a-méthyloctahydro-1H-indén-1-yl]propyl}-3-méthylène-4-propyldihydro-2(3H)-furanone (non-pref erred name) [French] [ACD/IUPAC Name]
(4S,5S)-5-{(2R)-2-[(1R,3aS,4E,7aR)-4-{(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene}-7a-methyloctahydro-1H-inden-1-yl]propyl}-3-methylidene-4-propyldihydrofuran-2(3H)-one (non-preferred name)
2(3H)-Furanone, 5-[(2R)-2-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylenecyclohexylidene]ethylidene]octahydro-7a-methyl-1H-inden-1-yl]propyl]dihydro-3-methylene-4-propyl-, (4S,5S)- [ACD/Index Name]
(23S,24S)-25-dehydro-1R-hydroxy-24-propylvitamin D3-26,-23-lactone
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL383850/

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

Density: 1.1±0.1 g/cm3
Boiling Point: 640.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.3 mmHg at 25°C
Enthalpy of Vaporization: 108.3±6.0 kJ/mol
Flash Point: 204.8±25.0 °C
Index of Refraction: 1.556
Molar Refractivity: 136.0±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.54
ACD/LogD (pH 5.5): 6.09
ACD/BCF (pH 5.5): 25003.44
ACD/KOC (pH 5.5): 48941.07
ACD/LogD (pH 7.4): 6.09
ACD/BCF (pH 7.4): 25003.44
ACD/KOC (pH 7.4): 48941.07
Polar Surface Area: 67 Å2
Polarizability: 53.9±0.5 10-24cm3
Surface Tension: 44.8±5.0 dyne/cm
Molar Volume: 422.9±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) =  7.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  589.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  254.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.53E-016  (Modified Grain method)
    Subcooled liquid VP: 8E-014 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):  0.0002406
       log Kow used: 7.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0024279 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.49E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.485E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.81  (KowWin est)
  Log Kaw used:  -6.649  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.459
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8321
   Biowin2 (Non-Linear Model)     :   0.7202
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4115  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5060  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4001
   Biowin6 (MITI Non-Linear Model):   0.0208
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4319
 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):  1.07E-011 Pa (8E-014 mm Hg)
  Log Koa (Koawin est  ): 14.459
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.81E+005 
       Octanol/air (Koa) model:  70.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 326.4143 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.593 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   224.721237 E-17 cm3/molecule-sec
      Half-Life =     0.005 Days (at 7E11 mol/cm3)
      Half-Life =      7.343 Min
   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    :  7.304E+004
      Log Koc:  4.864 

 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 = 3.694 (BCF = 4945)
       log Kow used: 7.81 (estimated)

 Volatilization from Water:
    Henry LC:  5.49E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.309E+005  hours   (9620 days)
    Half-Life from Model Lake : 2.519E+006  hours   (1.05E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              94.01  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.23  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       0.00164         0.106        1000       
   Water     1.94            900          1000       
   Soil      28.2            1.8e+003     1000       
   Sediment  69.9            8.1e+003     0          
     Persistence Time: 3.08e+003 hr

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