ChemSpider 2D Image | 6-Chloro-4H-1,3-benzodioxine-8-carbaldehyde | C9H7ClO3

6-Chloro-4H-1,3-benzodioxine-8-carbaldehyde

  • Molecular FormulaC9H7ClO3
  • Average mass198.603 Da
  • Monoisotopic mass198.008377 Da
  • ChemSpider ID3193339

More details:

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

4H-1,3-Benzodioxin-8-carboxaldehyde, 6-chloro- [ACD/Index Name]
6-Chlor-4H-1,3-benzodioxin-8-carbaldehyd [German] [ACD/IUPAC Name]
6-Chloro-4H-1,3-benzodioxine-8-carbaldehyde [ACD/IUPAC Name]
6-Chloro-4H-1,3-benzodioxine-8-carbaldéhyde [French] [ACD/IUPAC Name]
63944-31-0 [RN]
6-chloro-2,4-dihydro-1,3-benzodioxine-8-carbaldehyde
6-chloro-2H,4H-benzo[e]1,3-dioxane-8-carbaldehyde
6-chloro-4H-benzo[d][1,3]dioxine-8-carbaldehyde
AC1N12JA
BB_SC-7504
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC03898229 [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: 358.7±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: 167.5±26.9 °C
    Index of Refraction: 1.602
    Molar Refractivity: 48.7±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.62
    ACD/LogD (pH 5.5): 1.80
    ACD/BCF (pH 5.5): 13.85
    ACD/KOC (pH 5.5): 228.45
    ACD/LogD (pH 7.4): 1.80
    ACD/BCF (pH 7.4): 13.85
    ACD/KOC (pH 7.4): 228.45
    Polar Surface Area: 36 Å2
    Polarizability: 19.3±0.5 10-24cm3
    Surface Tension: 53.3±3.0 dyne/cm
    Molar Volume: 142.0±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) =  2.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  299.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  82.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000547  (Modified Grain method)
    Subcooled liquid VP: 0.00196 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):  691.5
       log Kow used: 2.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  885.97 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.53E-009  atm-m3/mole
   Group Method:   4.66E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.067E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.12  (KowWin est)
  Log Kaw used:  -6.985  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.105
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5398
   Biowin2 (Non-Linear Model)     :   0.9848
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5092  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6599  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7160
   Biowin6 (MITI Non-Linear Model):   0.7077
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1589
 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):  0.261 Pa (0.00196 mm Hg)
  Log Koa (Koawin est  ): 9.105
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.15E-005 
       Octanol/air (Koa) model:  0.000313 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000414 
       Mackay model           :  0.000918 
       Octanol/air (Koa) model:  0.0244 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.4892 E-12 cm3/molecule-sec
      Half-Life =     0.389 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.669 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000666 (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 = 0.930 (BCF = 8.521)
       log Kow used: 2.12 (estimated)

 Volatilization from Water:
    Henry LC:  4.66E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1772  hours   (73.84 days)
    Half-Life from Model Lake : 1.945E+004  hours   (810.4 days)

 Removal In Wastewater Treatment:
    Total removal:               2.40  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.27  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       0.449           9.34         1000       
   Water     28.2            900          1000       
   Soil      71.3            1.8e+003     1000       
   Sediment  0.126           8.1e+003     0          
     Persistence Time: 869 hr

    Click to predict properties on the Chemicalize site


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