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Search term: MF = 'C_{11}H_{10}Cl_{2}O_{2}'
ChemSpider 2D Image | 3,3-Dichloro-5-methyl-5-phenyldihydro-2(3H)-furanone | C11H10Cl2O2

3,3-Dichloro-5-methyl-5-phenyldihydro-2(3H)-furanone

  • Molecular FormulaC11H10Cl2O2
  • Average mass245.102 Da
  • Monoisotopic mass244.005783 Da
  • ChemSpider ID2288116

More details:

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

2(3H)-Furanone, 3,3-dichlorodihydro-5-methyl-5-phenyl- [ACD/Index Name]
289-510-4 [EINECS]
3,3-Dichlor-5-methyl-5-phenyldihydro-2(3H)-furanon [German] [ACD/IUPAC Name]
3,3-Dichloro-5-methyl-5-phenyldihydro-2(3H)-furanone [ACD/IUPAC Name]
3,3-Dichloro-5-méthyl-5-phényldihydro-2(3H)-furanone [French] [ACD/IUPAC Name]
3,3-Dichloro-5-methyl-5-phenyldihydrofuran-2(3H)-one
3,3-Dichlorodihydro-5-methyl-5-phenyl-2(3H)-furanone
89630-68-2 [RN]
3,3-DICHLORO-5-METHYL-5-PHENYLOXOLAN-2-ONE

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

Density: 1.4±0.1 g/cm3
Boiling Point: 372.6±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.0±3.0 kJ/mol
Flash Point: 160.6±26.9 °C
Index of Refraction: 1.571
Molar Refractivity: 59.4±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.58
ACD/LogD (pH 5.5): 2.44
ACD/BCF (pH 5.5): 42.43
ACD/KOC (pH 5.5): 508.97
ACD/LogD (pH 7.4): 2.44
ACD/BCF (pH 7.4): 42.43
ACD/KOC (pH 7.4): 508.97
Polar Surface Area: 26 Å2
Polarizability: 23.5±0.5 10-24cm3
Surface Tension: 45.8±5.0 dyne/cm
Molar Volume: 180.8±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) =  1.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  338.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  99.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.62E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000246 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):  562
       log Kow used: 1.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.79 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.36E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.651E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.93  (KowWin est)
  Log Kaw used:  -4.255  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.185
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3425
   Biowin2 (Non-Linear Model)     :   0.1487
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0491  (months      )
   Biowin4 (Primary Survey Model) :   3.2199  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5253
   Biowin6 (MITI Non-Linear Model):   0.1509
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1484
 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):  0.0328 Pa (0.000246 mm Hg)
  Log Koa (Koawin est  ): 6.185
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.15E-005 
       Octanol/air (Koa) model:  3.76E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00329 
       Mackay model           :  0.00726 
       Octanol/air (Koa) model:  3.01E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.6469 E-12 cm3/molecule-sec
      Half-Life =     2.302 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.621 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00528 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1011
      Log Koc:  3.005 

 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 = 0.789 (BCF = 6.149)
       log Kow used: 1.93 (estimated)

 Volatilization from Water:
    Henry LC:  1.36E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      675.6  hours   (28.15 days)
    Half-Life from Model Lake :       7501  hours   (312.6 days)

 Removal In Wastewater Treatment:
    Total removal:               2.26  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.09  percent
    Total to Air:                0.08  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.39            55.2         1000       
   Water     31.5            1.44e+003    1000       
   Soil      67              2.88e+003    1000       
   Sediment  0.115           1.3e+004     0          
     Persistence Time: 1.06e+003 hr

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