ChemSpider 2D Image | treloxinate | C16H12Cl2O4

treloxinate

  • Molecular FormulaC16H12Cl2O4
  • Average mass339.170 Da
  • Monoisotopic mass338.011261 Da
  • ChemSpider ID32817

More details:

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

12H-Dibenzo(d,g)(1,3)dioxocin-6-carboxylic acid, 2,10-dichloro-, methyl ester
12H-Dibenzo[d,g][1,3]dioxocin-6-carboxylic acid, 2,10-dichloro-, methyl ester [ACD/Index Name]
2,10-Dichloro-12H-dibenzo[d,g][1,3]dioxocine-6-carboxylate de méthyle [French] [ACD/IUPAC Name]
30910-27-1 [RN]
7YA71JCD50
Methyl 2,10-dichloro-12H-dibenzo(d,g)(1,3)dioxocin-6-carboxylate
Methyl 2,10-dichloro-12H-dibenzo[d,g][1,3]dioxocin-6-carboxylate
Methyl 2,10-dichloro-12H-dibenzo[d,g][1,3]dioxocine-6-carboxylate [ACD/IUPAC Name]
Methyl-2,10-dichlor-12H-dibenzo[d,g][1,3]dioxocin-6-carboxylat [German] [ACD/IUPAC Name]
MFCD00865732
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

3047 [DBID]
NSC 162487 [DBID]
NSC162487 [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: 498.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.6±3.0 kJ/mol
Flash Point: 200.8±27.7 °C
Index of Refraction: 1.587
Molar Refractivity: 82.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.29
ACD/LogD (pH 5.5): 4.45
ACD/BCF (pH 5.5): 1405.69
ACD/KOC (pH 5.5): 6235.31
ACD/LogD (pH 7.4): 4.45
ACD/BCF (pH 7.4): 1405.69
ACD/KOC (pH 7.4): 6235.31
Polar Surface Area: 45 Å2
Polarizability: 32.6±0.5 10-24cm3
Surface Tension: 47.4±3.0 dyne/cm
Molar Volume: 245.1±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) =  4.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  407.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  153.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.69E-007  (Modified Grain method)
    Subcooled liquid VP: 5.49E-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):  1.474
       log Kow used: 4.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0285 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.02E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.145E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.32  (KowWin est)
  Log Kaw used:  -5.380  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.700
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3057
   Biowin2 (Non-Linear Model)     :   0.0997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0684  (months      )
   Biowin4 (Primary Survey Model) :   3.3202  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2512
   Biowin6 (MITI Non-Linear Model):   0.0140
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1570
 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):  0.000732 Pa (5.49E-006 mm Hg)
  Log Koa (Koawin est  ): 9.700
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0041 
       Octanol/air (Koa) model:  0.00123 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.129 
       Mackay model           :  0.247 
       Octanol/air (Koa) model:  0.0896 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 143.1472 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.897 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.803330 E-17 cm3/molecule-sec
      Half-Life =     0.197 Days (at 7E11 mol/cm3)
      Half-Life =      4.739 Hrs
   Fraction sorbed to airborne particulates (phi): 0.188 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  640.5
      Log Koc:  2.807 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.266E-001  L/mol-sec
  Kb Half-Life at pH 8:      63.341  days   
  Kb Half-Life at pH 7:       1.734  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.626 (BCF = 422.5)
       log Kow used: 4.32 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.057E+004  hours   (440.5 days)
    Half-Life from Model Lake : 1.155E+005  hours   (4812 days)

 Removal In Wastewater Treatment:
    Total removal:              46.35  percent
    Total biodegradation:        0.45  percent
    Total sludge adsorption:    45.90  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       0.0326          1.3          1000       
   Water     12.3            1.44e+003    1000       
   Soil      79.8            2.88e+003    1000       
   Sediment  7.93            1.3e+004     0          
     Persistence Time: 1.8e+003 hr

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