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ChemSpider 2D Image | isodictytriol monoacetate | C22H36O4

isodictytriol monoacetate

  • Molecular FormulaC22H36O4
  • Average mass364.519 Da
  • Monoisotopic mass364.261353 Da
  • ChemSpider ID10479708

  • defined stereocentres - 3 of 6 defined stereocentres

More details:

Date of deprecation: 10:10, Aug 26, 2015
Reason for deprecation: Deprecate record: there are no supporting data sources.

If you believe this record was deprecated in error, please use the Comment on this record button to contact the ChemSpider team.

Common reasons for deprecation are:
  • Chemically impossible structures (eg. incorrect valence atoms)
  • Lack of any linking data sources
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(3aS,4R,5R,8aS)-5-[(2R,5R)-5,6-Dihydroxy-6-methyl-2-heptanyl]-3-methyl-8-methylen-1,3a,4,5,6,7,8,8a-octahydro-4-azulenyl-acetat [German] [ACD/IUPAC Name]
(3aS,4R,5R,8aS)-5-[(2R,5R)-5,6-Dihydroxy-6-methyl-2-heptanyl]-3-methyl-8-methylene-1,3a,4,5,6,7,8,8a-octahydro-4-azulenyl acetate [ACD/IUPAC Name]
2,3-Heptanediol, 6-[(3aS,4R,5R,8aS)-4-(acetyloxy)-1,3a,4,5,6,7,8,8a-octahydro-3-methyl-8-methylene-5-azulenyl]-2-methyl-, (3R,6R)- [ACD/Index Name]
Acétate de (3aS,4R,5R,8aS)-5-[(2R,5R)-5,6-dihydroxy-6-méthyl-2-heptanyl]-3-méthyl-8-méthylène-1,3a,4,5,6,7,8,8a-octahydro-4-azulényle [French] [ACD/IUPAC Name]
isodictytriol monoacetate

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

Density: 1.1±0.1 g/cm3
Boiling Point: 484.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 86.4±6.0 kJ/mol
Flash Point: 158.5±22.2 °C
Index of Refraction: 1.518
Molar Refractivity: 103.8±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.13
ACD/LogD (pH 5.5): 4.29
ACD/BCF (pH 5.5): 1070.90
ACD/KOC (pH 5.5): 5132.08
ACD/LogD (pH 7.4): 4.29
ACD/BCF (pH 7.4): 1070.90
ACD/KOC (pH 7.4): 5132.08
Polar Surface Area: 67 Å2
Polarizability: 41.2±0.5 10-24cm3
Surface Tension: 40.7±5.0 dyne/cm
Molar Volume: 342.5±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) =  5.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  431.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  163.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.17E-010  (Modified Grain method)
    Subcooled liquid VP: 8.52E-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):  0.1055
       log Kow used: 5.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.9365 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.06E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.441E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.48  (KowWin est)
  Log Kaw used:  -6.431  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.911
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7230
   Biowin2 (Non-Linear Model)     :   0.7869
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4817  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5268  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3272
   Biowin6 (MITI Non-Linear Model):   0.0425
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2939
 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):  1.14E-006 Pa (8.52E-009 mm Hg)
  Log Koa (Koawin est  ): 11.911
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.64 
       Octanol/air (Koa) model:  0.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  0.941 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 192.8167 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.666 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    44.200001 E-17 cm3/molecule-sec
      Half-Life =     0.026 Days (at 7E11 mol/cm3)
      Half-Life =     37.336 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  464
      Log Koc:  2.666 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.580E-003  L/mol-sec
  Kb Half-Life at pH 8:       6.135  years  
  Kb Half-Life at pH 7:      61.347  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.520 (BCF = 3312)
       log Kow used: 5.48 (estimated)

 Volatilization from Water:
    Henry LC:  9.06E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.234E+005  hours   (5141 days)
    Half-Life from Model Lake : 1.346E+006  hours   (5.609E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              88.02  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    87.28  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       0.0106          0.424        1000       
   Water     7.39            900          1000       
   Soil      47.1            1.8e+003     1000       
   Sediment  45.5            8.1e+003     0          
     Persistence Time: 1.87e+003 hr

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