ChemSpider 2D Image | 6,6,10-Trichloro-1-oxaspiro[4.5]dec-9-ene-7,8-dione | C9H7Cl3O3

6,6,10-Trichloro-1-oxaspiro[4.5]dec-9-ene-7,8-dione

  • Molecular FormulaC9H7Cl3O3
  • Average mass269.509 Da
  • Monoisotopic mass267.946075 Da
  • ChemSpider ID139740

More details:

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

1-Oxaspiro(4.5)dec-9-ene-7,8-dione, 6,6,10-trichloro-
1-Oxaspiro[4.5]dec-9-ene-7,8-dione, 6,6,10-trichloro- [ACD/Index Name]
6,6,10-Trichlor-1-oxaspiro[4.5]dec-9-en-7,8-dion [German] [ACD/IUPAC Name]
6,6,10-Trichloro-1-oxaspiro[4.5]dec-9-ene-7,8-dione [ACD/IUPAC Name]
6,6,10-Trichloro-1-oxaspiro[4.5]déc-9-ène-7,8-dione [French] [ACD/IUPAC Name]
85774-50-1 [RN]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 376.4±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.4±3.0 kJ/mol
Flash Point: 165.1±26.9 °C
Index of Refraction: 1.574
Molar Refractivity: 55.8±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.97
ACD/LogD (pH 5.5): 1.57
ACD/BCF (pH 5.5): 9.12
ACD/KOC (pH 5.5): 169.32
ACD/LogD (pH 7.4): 1.57
ACD/BCF (pH 7.4): 9.12
ACD/KOC (pH 7.4): 169.32
Polar Surface Area: 43 Å2
Polarizability: 22.1±0.5 10-24cm3
Surface Tension: 52.5±5.0 dyne/cm
Molar Volume: 169.2±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) =  1.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  337.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  117.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.17E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000261 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):  668.5
       log Kow used: 1.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  459.34 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.35E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.682E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.69  (KowWin est)
  Log Kaw used:  -9.522  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.212
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4302
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6511  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8404  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1157
   Biowin6 (MITI Non-Linear Model):   0.0032
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5672
 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):  0.0348 Pa (0.000261 mm Hg)
  Log Koa (Koawin est  ): 11.212
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.62E-005 
       Octanol/air (Koa) model:  0.04 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0031 
       Mackay model           :  0.00685 
       Octanol/air (Koa) model:  0.762 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.2691 E-12 cm3/molecule-sec
      Half-Life =     0.872 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.461 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.025025 E-17 cm3/molecule-sec
      Half-Life =    45.794 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.00498 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.598 (BCF = 3.961)
       log Kow used: 1.69 (estimated)

 Volatilization from Water:
    Henry LC:  7.35E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.308E+008  hours   (5.449E+006 days)
    Half-Life from Model Lake : 1.427E+009  hours   (5.944E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.04  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.95  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       4.3e-005        20.5         1000       
   Water     32.2            4.32e+003    1000       
   Soil      67.7            8.64e+003    1000       
   Sediment  0.0957          3.89e+004    0          
     Persistence Time: 2.34e+003 hr

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