ChemSpider 2D Image | 1-Oxaspiro[4.5]dec-2-en-4-one, 2-trichloromethyl- | C10H11Cl3O2

1-Oxaspiro[4.5]dec-2-en-4-one, 2-trichloromethyl-

  • Molecular FormulaC10H11Cl3O2
  • Average mass269.552 Da
  • Monoisotopic mass267.982452 Da
  • ChemSpider ID535524

More details:

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

1-Oxaspiro[4.5]dec-2-en-4-one, 2-(trichloromethyl)- [ACD/Index Name]
1-Oxaspiro[4.5]dec-2-en-4-one, 2-trichloromethyl-
2-(Trichlormethyl)-1-oxaspiro[4.5]dec-2-en-4-on [German] [ACD/IUPAC Name]
2-(Trichloromethyl)-1-oxaspiro[4.5]dec-2-en-4-one [ACD/IUPAC Name]
2-(Trichlorométhyl)-1-oxaspiro[4.5]déc-2-én-4-one [French] [ACD/IUPAC Name]
188964-29-6 [RN]

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

ZINC02839650 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 310.0±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.1±3.0 kJ/mol
Flash Point: 123.1±26.9 °C
Index of Refraction: 1.553
Molar Refractivity: 60.3±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.51
ACD/LogD (pH 5.5): 3.53
ACD/BCF (pH 5.5): 282.58
ACD/KOC (pH 5.5): 1977.58
ACD/LogD (pH 7.4): 3.53
ACD/BCF (pH 7.4): 282.58
ACD/KOC (pH 7.4): 1977.58
Polar Surface Area: 26 Å2
Polarizability: 23.9±0.5 10-24cm3
Surface Tension: 45.8±5.0 dyne/cm
Molar Volume: 188.5±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) =  3.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  312.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  96.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000202  (Modified Grain method)
    Subcooled liquid VP: 0.000999 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):  15.62
       log Kow used: 3.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  155.18 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.11E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.587E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.60  (KowWin est)
  Log Kaw used:  -4.537  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.137
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4233
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6286  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8182  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2727
   Biowin6 (MITI Non-Linear Model):   0.0117
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1991
 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):  0.133 Pa (0.000999 mm Hg)
  Log Koa (Koawin est  ): 8.137
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.25E-005 
       Octanol/air (Koa) model:  3.37E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000813 
       Mackay model           :  0.0018 
       Octanol/air (Koa) model:  0.00268 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  90.4714 E-12 cm3/molecule-sec
      Half-Life =     0.118 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.419 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.875000 E-17 cm3/molecule-sec
      Half-Life =     1.310 Days (at 7E11 mol/cm3)
      Half-Life =     31.433 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00131 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  63.34
      Log Koc:  1.802 

 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 = 2.069 (BCF = 117.1)
       log Kow used: 3.60 (estimated)

 Volatilization from Water:
    Henry LC:  7.11E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1354  hours   (56.4 days)
    Half-Life from Model Lake :  1.49E+004  hours   (621 days)

 Removal In Wastewater Treatment:
    Total removal:              15.55  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    15.31  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0289          2.6          1000       
   Water     7.3             4.32e+003    1000       
   Soil      91.6            8.64e+003    1000       
   Sediment  1.05            3.89e+004    0          
     Persistence Time: 4.19e+003 hr

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