ChemSpider 2D Image | 2,4-Bis(trichloromethyl)-4H-1,3-benzodioxine-6-carboxylic acid | C11H6Cl6O4

2,4-Bis(trichloromethyl)-4H-1,3-benzodioxine-6-carboxylic acid

  • Molecular FormulaC11H6Cl6O4
  • Average mass414.881 Da
  • Monoisotopic mass411.839722 Da
  • ChemSpider ID168451

More details:

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

2,4-Bis(trichlormethyl)-4H-1,3-benzodioxin-6-carbonsäure [German] [ACD/IUPAC Name]
2,4-Bis(trichloromethyl)-4H-1,3-benzodioxine-6-carboxylic acid [ACD/IUPAC Name]
4H-1,3-Benzodioxin-6-carboxylic acid, 2,4-bis(trichloromethyl)- [ACD/Index Name]
Acide 2,4-bis(trichlorométhyl)-4H-1,3-benzodioxine-6-carboxylique [French] [ACD/IUPAC Name]
2,4-Bis(trichloromethyl)-benzo(1,3)dioxin-6-carboxylic acid
61720-31-8 [RN]

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

Ici 13409 [DBID]
Ici-13409 [DBID]

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

Density: 1.8±0.1 g/cm3
Boiling Point: 498.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 80.7±3.0 kJ/mol
Flash Point: 255.2±28.7 °C
Index of Refraction: 1.619
Molar Refractivity: 81.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.85
ACD/LogD (pH 5.5): 3.47
ACD/BCF (pH 5.5): 122.20
ACD/KOC (pH 5.5): 449.37
ACD/LogD (pH 7.4): 1.93
ACD/BCF (pH 7.4): 3.51
ACD/KOC (pH 7.4): 12.90
Polar Surface Area: 56 Å2
Polarizability: 32.4±0.5 10-24cm3
Surface Tension: 63.1±3.0 dyne/cm
Molar Volume: 232.6±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) =  5.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  431.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.29E-008  (Modified Grain method)
    Subcooled liquid VP: 1.38E-006 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):  0.09263
       log Kow used: 5.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.13803 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.27E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.939E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.18  (KowWin est)
  Log Kaw used:  -11.421  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.601
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5248
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.8401  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4137  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2206
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0523
 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):  0.000184 Pa (1.38E-006 mm Hg)
  Log Koa (Koawin est  ): 16.601
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0163 
       Octanol/air (Koa) model:  9.79E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.371 
       Mackay model           :  0.566 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.0520 E-12 cm3/molecule-sec
      Half-Life =     0.968 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.613 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.468 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  103.5
      Log Koc:  2.015 

 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 = 0.750 (BCF = 5.623)
       log Kow used: 5.18 (estimated)

 Volatilization from Water:
    Henry LC:  9.27E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.286E+010  hours   (5.36E+008 days)
    Half-Life from Model Lake : 1.403E+011  hours   (5.848E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              82.65  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.94  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       2.27e-007       23.2         1000       
   Water     2.58            4.32e+003    1000       
   Soil      78.9            8.64e+003    1000       
   Sediment  18.5            3.89e+004    0          
     Persistence Time: 9.98e+003 hr

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