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Search term: MF = 'C_{10}H_{8}Cl_{2}O_{3}'
ChemSpider 2D Image | 1-(6,7-Dichloro-2,3-dihydro-1,4-benzodioxin-5-yl)ethanone | C10H8Cl2O3

1-(6,7-Dichloro-2,3-dihydro-1,4-benzodioxin-5-yl)ethanone

  • Molecular FormulaC10H8Cl2O3
  • Average mass247.075 Da
  • Monoisotopic mass245.985046 Da
  • ChemSpider ID2044249

More details:

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

1-(6,7-Dichlor-2,3-dihydro-1,4-benzodioxin-5-yl)ethanon [German] [ACD/IUPAC Name]
1-(6,7-dichloro-2,3-dihydro-1,4-benzodioxin-5-yl)ethan-1-one
1-(6,7-Dichloro-2,3-dihydro-1,4-benzodioxin-5-yl)ethanone [ACD/IUPAC Name]
1-(6,7-Dichloro-2,3-dihydro-1,4-benzodioxin-5-yl)éthanone [French] [ACD/IUPAC Name]
166816-11-1 [RN]
Ethanone, 1-(6,7-dichloro-2,3-dihydro-1,4-benzodioxin-5-yl)- [ACD/Index Name]
1-(6,7-Dichloro-2,3-dihydro-1,4-benzodioxin-5-yl)-1-ethanone
1-(6,7-dichloro-2,3-dihydrobenzo[b][1,4]dioxin-5-yl)ethan-1-one
1-(6,7-dichloro-2,3-dihydrobenzo[b][1,4]dioxin-5-yl)ethanone
1W-0279
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC03883601 [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: 358.2±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.4±3.0 kJ/mol
    Flash Point: 156.2±26.9 °C
    Index of Refraction: 1.568
    Molar Refractivity: 56.8±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 3.68
    ACD/LogD (pH 5.5): 3.35
    ACD/BCF (pH 5.5): 205.74
    ACD/KOC (pH 5.5): 1575.72
    ACD/LogD (pH 7.4): 3.35
    ACD/BCF (pH 7.4): 205.74
    ACD/KOC (pH 7.4): 1575.72
    Polar Surface Area: 36 Å2
    Polarizability: 22.5±0.5 10-24cm3
    Surface Tension: 48.9±3.0 dyne/cm
    Molar Volume: 173.8±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) =  3.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  327.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  105.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.2E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000438 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):  65.74
       log Kow used: 3.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  110.71 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.31E-009  atm-m3/mole
   Group Method:   5.48E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.561E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.01  (KowWin est)
  Log Kaw used:  -6.469  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.479
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5357
   Biowin2 (Non-Linear Model)     :   0.3805
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1012  (months      )
   Biowin4 (Primary Survey Model) :   3.2926  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5457
   Biowin6 (MITI Non-Linear Model):   0.2781
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4193
 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):  0.0584 Pa (0.000438 mm Hg)
  Log Koa (Koawin est  ): 9.479
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.14E-005 
       Octanol/air (Koa) model:  0.00074 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00185 
       Mackay model           :  0.00409 
       Octanol/air (Koa) model:  0.0559 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.7280 E-12 cm3/molecule-sec
      Half-Life =     0.680 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.161 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00297 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  74.06
      Log Koc:  1.870 

 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 = 0.779 (BCF = 6.015)
       log Kow used: 3.01 (estimated)

 Volatilization from Water:
    Henry LC:  5.48E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1681  hours   (70.04 days)
    Half-Life from Model Lake : 1.847E+004  hours   (769.6 days)

 Removal In Wastewater Treatment:
    Total removal:               5.80  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.65  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       0.369           16.3         1000       
   Water     15.6            1.44e+003    1000       
   Soil      83.6            2.88e+003    1000       
   Sediment  0.401           1.3e+004     0          
     Persistence Time: 1.6e+003 hr

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