ChemSpider 2D Image | Aplyviolene | C22H32O5

Aplyviolene

  • Molecular FormulaC22H32O5
  • Average mass376.487 Da
  • Monoisotopic mass376.224976 Da
  • ChemSpider ID8266489
  • defined stereocentres - 7 of 7 defined stereocentres


More details:






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

(1S,5R,6S,8R)-3-Oxo-8-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylendecahydro-1-azulenyl]-2,7-dioxabicyclo[3.2.1]oct-6-yl-acetat [German] [ACD/IUPAC Name]
(1S,5R,6S,8R)-3-Oxo-8-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylenedecahydro-1-azulenyl]-2,7-dioxabicyclo[3.2.1]oct-6-yl acetate [ACD/IUPAC Name]
2,7-Dioxabicyclo[3.2.1]octan-3-one, 6-(acetyloxy)-8-[(1R,3aR,8aS)-decahydro-1,4,4-trimethyl-8-methylene-1-azulenyl]-, (1S,5R,6S,8R)- [ACD/Index Name]
Acétate de (1S,5R,6S,8R)-3-oxo-8-[(1R,3aR,8aS)-1,4,4-triméthyl-8-méthylènedécahydro-1-azulényl]-2,7-dioxabicyclo[3.2.1]oct-6-yle [French] [ACD/IUPAC Name]
Aplyviolene
(1S,5R,6S,8R)-3-oxo-8-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidenedecahydroazulen-1-yl]-2,7-dioxabicyclo[3.2.1]oct-6-yl acetate

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

Density: 1.2±0.1 g/cm3
Boiling Point: 478.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.2±3.0 kJ/mol
Flash Point: 206.2±28.8 °C
Index of Refraction: 1.529
Molar Refractivity: 100.6±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.67
ACD/LogD (pH 5.5): 3.90
ACD/BCF (pH 5.5): 546.35
ACD/KOC (pH 5.5): 3170.19
ACD/LogD (pH 7.4): 3.90
ACD/BCF (pH 7.4): 546.35
ACD/KOC (pH 7.4): 3170.19
Polar Surface Area: 62 Å2
Polarizability: 39.9±0.5 10-24cm3
Surface Tension: 41.9±5.0 dyne/cm
Molar Volume: 326.5±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) =  4.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  453.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.1E-008  (Modified Grain method)
    Subcooled liquid VP: 4.11E-007 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):  0.264
       log Kow used: 4.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.64813 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.90E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.064E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.93  (KowWin est)
  Log Kaw used:  -7.110  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.040
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2014
   Biowin2 (Non-Linear Model)     :   0.2584
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2147  (months      )
   Biowin4 (Primary Survey Model) :   3.4458  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6233
   Biowin6 (MITI Non-Linear Model):   0.1210
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6946
 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):  5.48E-005 Pa (4.11E-007 mm Hg)
  Log Koa (Koawin est  ): 12.040
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0547 
       Octanol/air (Koa) model:  0.269 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.664 
       Mackay model           :  0.814 
       Octanol/air (Koa) model:  0.956 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  96.7038 E-12 cm3/molecule-sec
      Half-Life =     0.111 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.327 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.739 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2869
      Log Koc:  3.458 

 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 = 3.095 (BCF = 1245)
       log Kow used: 4.93 (estimated)

 Volatilization from Water:
    Henry LC:  1.9E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.979E+005  hours   (2.491E+004 days)
    Half-Life from Model Lake : 6.523E+006  hours   (2.718E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              75.36  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    74.70  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       0.0172          2.38         1000       
   Water     7.42            1.44e+003    1000       
   Soil      73.1            2.88e+003    1000       
   Sediment  19.4            1.3e+004     0          
     Persistence Time: 2.84e+003 hr




                    

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