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Search term: MF = 'C_{9}H_{6}Cl_{2}O_{3}'
ChemSpider 2D Image | 1-(1,3-Benzodioxol-5-yl)-2,2-dichloroethanone | C9H6Cl2O3

1-(1,3-Benzodioxol-5-yl)-2,2-dichloroethanone

  • Molecular FormulaC9H6Cl2O3
  • Average mass233.048 Da
  • Monoisotopic mass231.969406 Da
  • ChemSpider ID9921239

More details:

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

1-(1,3-Benzodioxol-5-yl)-2,2-dichlorethanon [German] [ACD/IUPAC Name]
1-(1,3-Benzodioxol-5-yl)-2,2-dichloroethanone [ACD/IUPAC Name]
1-(1,3-Benzodioxol-5-yl)-2,2-dichloroéthanone [French] [ACD/IUPAC Name]
Ethanone, 1-(1,3-benzodioxol-5-yl)-2,2-dichloro- [ACD/Index Name]
1-(Benzo[d][1,3]dioxol-5-yl)-2,2-dichloroethanone
519170-85-5 [RN]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 355.3±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.0±3.0 kJ/mol
Flash Point: 160.5±26.9 °C
Index of Refraction: 1.586
Molar Refractivity: 52.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.79
ACD/LogD (pH 5.5): 2.18
ACD/BCF (pH 5.5): 26.75
ACD/KOC (pH 5.5): 365.85
ACD/LogD (pH 7.4): 2.18
ACD/BCF (pH 7.4): 26.75
ACD/KOC (pH 7.4): 365.85
Polar Surface Area: 36 Å2
Polarizability: 20.7±0.5 10-24cm3
Surface Tension: 54.6±3.0 dyne/cm
Molar Volume: 155.3±3.0 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) =  0.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  314.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  93.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000202  (Modified Grain method)
    Subcooled liquid VP: 0.000917 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):  1.383e+004
       log Kow used: 0.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8114.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.72E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.479E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.38  (KowWin est)
  Log Kaw used:  -5.818  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.198
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2741
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2980  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2686  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1293
   Biowin6 (MITI Non-Linear Model):   0.0096
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6061
 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):  0.122 Pa (0.000917 mm Hg)
  Log Koa (Koawin est  ): 6.198
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.45E-005 
       Octanol/air (Koa) model:  3.87E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000885 
       Mackay model           :  0.00196 
       Octanol/air (Koa) model:  3.1E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 260.2581 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.590 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.185000 E-17 cm3/molecule-sec
      Half-Life =     0.221 Days (at 7E11 mol/cm3)
      Half-Life =      5.305 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00142 (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 = 0.500 (BCF = 3.162)
       log Kow used: 0.38 (estimated)

 Volatilization from Water:
    Henry LC:  3.72E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.403E+004  hours   (1001 days)
    Half-Life from Model Lake : 2.623E+005  hours   (1.093E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.0635          0.832        1000       
   Water     52              900          1000       
   Soil      47.8            1.8e+003     1000       
   Sediment  0.102           8.1e+003     0          
     Persistence Time: 610 hr

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