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Search term: MF = 'C_{10}H_{9}ClO_{4}'
ChemSpider 2D Image | 8-(Chloromethyl)-4H-1,3-benzodioxin-6-carboxylic acid | C10H9ClO4

8-(Chloromethyl)-4H-1,3-benzodioxin-6-carboxylic acid

  • Molecular FormulaC10H9ClO4
  • Average mass228.629 Da
  • Monoisotopic mass228.018936 Da
  • ChemSpider ID7369232

More details:

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

4H-1,3-Benzodioxin-6-carboxylic acid, 8-(chloromethyl)- [ACD/Index Name]
8-(Chlormethyl)-4H-1,3-benzodioxin-6-carbonsäure [German] [ACD/IUPAC Name]
8-(Chloromethyl)-4H-1,3-benzodioxin-6-carboxylic acid
8-(Chloromethyl)-4H-1,3-benzodioxine-6-carboxylic acid [ACD/IUPAC Name]
884325-48-8 [RN]
Acide 8-(chlorométhyl)-4H-1,3-benzodioxine-6-carboxylique [French] [ACD/IUPAC Name]
4H-1,3-Benzodioxin-6-carboxylic acid,8-(chloromethyl)-
4H-1,3-BENZODIOXIN-6-CARBOXYLICACID, 8-(CHLOROMETHYL)-
8-(chloromethyl)-2,4-dihydro-1,3-benzodioxine-6-carboxylic acid
8-(Chloromethyl)-2H,4H-1,3-benzodioxine-6-carboxylic acid
More...

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 448.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 74.5±3.0 kJ/mol
    Flash Point: 225.0±28.7 °C
    Index of Refraction: 1.593
    Molar Refractivity: 53.7±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.43
    ACD/LogD (pH 5.5): 0.71
    ACD/BCF (pH 5.5): 1.02
    ACD/KOC (pH 5.5): 15.71
    ACD/LogD (pH 7.4): -0.89
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 56 Å2
    Polarizability: 21.3±0.5 10-24cm3
    Surface Tension: 59.3±3.0 dyne/cm
    Molar Volume: 158.6±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) =  1.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  365.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  130.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.98E-006  (Modified Grain method)
    Subcooled liquid VP: 5.71E-005 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):  6290
       log Kow used: 1.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15963 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.61E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.382E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.27  (KowWin est)
  Log Kaw used:  -7.831  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.101
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0947
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8680  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7834  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3184
   Biowin6 (MITI Non-Linear Model):   0.0555
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1326
 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):  0.00761 Pa (5.71E-005 mm Hg)
  Log Koa (Koawin est  ): 9.101
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000394 
       Octanol/air (Koa) model:  0.00031 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.014 
       Mackay model           :  0.0306 
       Octanol/air (Koa) model:  0.0242 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 235.4071 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.545 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    23.867498 E-17 cm3/molecule-sec
      Half-Life =     0.048 Days (at 7E11 mol/cm3)
      Half-Life =      1.152 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0223 (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: 1.27 (estimated)

 Volatilization from Water:
    Henry LC:  3.61E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.452E+006  hours   (1.022E+005 days)
    Half-Life from Model Lake : 2.675E+007  hours   (1.115E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       0.00715         0.56         1000       
   Water     32.8            360          1000       
   Soil      67.1            720          1000       
   Sediment  0.0706          3.24e+003    0          
     Persistence Time: 590 hr

    Click to predict properties on the Chemicalize site


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