ChemSpider 2D Image | (3aS,6aR,8S,9aR,9bS)-8-Chloro-3,6,9-tris(methylene)decahydroazuleno[4,5-b]furan-2(3H)-one | C15H17ClO2

(3aS,6aR,8S,9aR,9bS)-8-Chloro-3,6,9-tris(methylene)decahydroazuleno[4,5-b]furan-2(3H)-one

  • Molecular FormulaC15H17ClO2
  • Average mass264.747 Da
  • Monoisotopic mass264.091705 Da
  • ChemSpider ID8834671
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

(3aS,6aR,8S,9aR,9bS)-8-Chlor-3,6,9-trimethylendecahydroazuleno[4,5-b]furan-2(3H)-on [German] [ACD/IUPAC Name]
(3aS,6aR,8S,9aR,9bS)-8-Chloro-3,6,9-triméthylènedécahydroazuléno[4,5-b]furan-2(3H)-one [French] [ACD/IUPAC Name]
(3aS,6aR,8S,9aR,9bS)-8-Chloro-3,6,9-tris(methylene)decahydroazuleno[4,5-b]furan-2(3H)-one [ACD/IUPAC Name]
Azuleno[4,5-b]furan-2(3H)-one, 8-chlorodecahydro-3,6,9-tris(methylene)-, (3aS,6aR,8S,9aR,9bS)- [ACD/Index Name]
(3aS,6aR,8S,9aR,9bS)-8-chloro-3,6,9-trimethylidene-dodecahydroazuleno[4,5-b]furan-2-one
272780-97-9 [RN]
3β-Chlorodehydrocostuslactone

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

Density: 1.2±0.1 g/cm3
Boiling Point: 425.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.1±3.0 kJ/mol
Flash Point: 228.9±24.2 °C
Index of Refraction: 1.546
Molar Refractivity: 70.6±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.16
ACD/LogD (pH 5.5): 3.33
ACD/BCF (pH 5.5): 200.58
ACD/KOC (pH 5.5): 1547.32
ACD/LogD (pH 7.4): 3.33
ACD/BCF (pH 7.4): 200.58
ACD/KOC (pH 7.4): 1547.32
Polar Surface Area: 26 Å2
Polarizability: 28.0±0.5 10-24cm3
Surface Tension: 37.9±5.0 dyne/cm
Molar Volume: 222.9±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) =  3.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  364.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  118.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.97E-006  (Modified Grain method)
    Subcooled liquid VP: 5.85E-005 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):  20.42
       log Kow used: 3.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.62381 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.75E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.189E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.49  (KowWin est)
  Log Kaw used:  -2.629  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.119
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6843
   Biowin2 (Non-Linear Model)     :   0.8140
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5811  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5941  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4279
   Biowin6 (MITI Non-Linear Model):   0.0441
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3894
 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):  0.0078 Pa (5.85E-005 mm Hg)
  Log Koa (Koawin est  ): 6.119
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000385 
       Octanol/air (Koa) model:  3.23E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0137 
       Mackay model           :  0.0299 
       Octanol/air (Koa) model:  2.58E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 132.8376 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.966 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     3.537500 E-17 cm3/molecule-sec
      Half-Life =     0.324 Days (at 7E11 mol/cm3)
      Half-Life =      7.775 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0218 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6850
      Log Koc:  3.836 

 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 = 1.988 (BCF = 97.29)
       log Kow used: 3.49 (estimated)

 Volatilization from Water:
    Henry LC:  5.75E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      18.23  hours
    Half-Life from Model Lake :      335.3  hours   (13.97 days)

 Removal In Wastewater Treatment:
    Total removal:              15.24  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.45  percent
    Total to Air:                2.62  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0907          1.55         1000       
   Water     15.2            900          1000       
   Soil      83.6            1.8e+003     1000       
   Sediment  1.08            8.1e+003     0          
     Persistence Time: 992 hr




                    

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