ChemSpider 2D Image | siphonellinol C | C30H52O5

siphonellinol C

  • Molecular FormulaC30H52O5
  • Average mass492.731 Da
  • Monoisotopic mass492.381470 Da
  • ChemSpider ID20568296

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(3R,5aR,6R,7S,9aR)-6-(2-{(5R,6S)-5-Hydroxy-6-[(2E)-4-hydroxy-4-methyl-2-penten-1-yl]-2,6-dimethyl-1-cyclohexen-1-yl}ethyl)-2,2,5a,7-tetramethyldecahydro-1-benzoxepin-3,7-diol [German] [ACD/IUPAC Name]
(3R,5aR,6R,7S,9aR)-6-(2-{(5R,6S)-5-Hydroxy-6-[(2E)-4-hydroxy-4-methyl-2-penten-1-yl]-2,6-dimethyl-1-cyclohexen-1-yl}ethyl)-2,2,5a,7-tetramethyldecahydro-1-benzoxepine-3,7-diol [ACD/IUPAC Name]
(3R,5aR,6R,7S,9aR)-6-(2-{(5R,6S)-5-Hydroxy-6-[(2E)-4-hydroxy-4-méthyl-2-pentén-1-yl]-2,6-diméthyl-1-cyclohexén-1-yl}éthyl)-2,2,5a,7-tétraméthyldécahydro-1-benzoxépine-3,7-diol [French] [ACD/IUPAC Name]
(3R,5aR,6R,7S,9aR)-6-(2-{(5R,6S)-5-hydroxy-6-[(2E)-4-hydroxy-4-methylpent-2-en-1-yl]-2,6-dimethylcyclohex-1-en-1-yl}ethyl)-2,2,5a,7-tetramethyldecahydro-1-benzoxepine-3,7-diol
1-Benzoxepin-3,7-diol, decahydro-6-[2-[(5R,6S)-5-hydroxy-6-[(2E)-4-hydroxy-4-methyl-2-penten-1-yl]-2,6-dimethyl-1-cyclohexen-1-yl]ethyl]-2,2,5a,7-tetramethyl-, (3R,5aR,6R,7S,9aR)- [ACD/Index Name]
siphonellinol C

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

Density: 1.0±0.1 g/cm3
Boiling Point: 609.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.0 mmHg at 25°C
Enthalpy of Vaporization: 103.8±6.0 kJ/mol
Flash Point: 322.2±31.5 °C
Index of Refraction: 1.515
Molar Refractivity: 142.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.95
ACD/LogD (pH 5.5): 5.26
ACD/BCF (pH 5.5): 5834.63
ACD/KOC (pH 5.5): 17270.49
ACD/LogD (pH 7.4): 5.26
ACD/BCF (pH 7.4): 5834.63
ACD/KOC (pH 7.4): 17270.49
Polar Surface Area: 90 Å2
Polarizability: 56.5±0.5 10-24cm3
Surface Tension: 38.0±3.0 dyne/cm
Molar Volume: 472.3±3.0 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) =  6.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  577.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.81E-016  (Modified Grain method)
    Subcooled liquid VP: 4.91E-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):  0.00216
       log Kow used: 6.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.9061 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.00E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.433E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.52  (KowWin est)
  Log Kaw used:  -8.689  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.209
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4366
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3609  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6188  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2401
   Biowin6 (MITI Non-Linear Model):   0.0045
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0947
 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):  6.55E-012 Pa (4.91E-014 mm Hg)
  Log Koa (Koawin est  ): 15.209
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.58E+005 
       Octanol/air (Koa) model:  397 
   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 = 253.3705 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 260.9705 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.507 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   29.510 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    89.293747 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    89.862495 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     0.308 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     0.306 Hrs (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    :  3.02E+004
      Log Koc:  4.480 

 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 = 4.319 (BCF = 2.086e+004)
       log Kow used: 6.52 (estimated)

 Volatilization from Water:
    Henry LC:  5E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.599E+007  hours   (1.083E+006 days)
    Half-Life from Model Lake : 2.836E+008  hours   (1.182E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.46  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.69  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       0.00113         0.236        1000       
   Water     1.04            4.32e+003    1000       
   Soil      42              8.64e+003    1000       
   Sediment  56.9            3.89e+004    0          
     Persistence Time: 9.96e+003 hr

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