ChemSpider 2D Image | Trimellitic Anhydride Chloride | C9H3ClO4

Trimellitic Anhydride Chloride

  • Molecular FormulaC9H3ClO4
  • Average mass210.571 Da
  • Monoisotopic mass209.971985 Da
  • ChemSpider ID64159

More details:

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

1,3-Dioxo-1,3-dihydro-2-benzofuran-5-carbonyl chloride [ACD/IUPAC Name]
1,3-Dioxo-1,3-dihydro-2-benzofuran-5-carbonylchlorid [German] [ACD/IUPAC Name]
1,3-Dioxo-1,3-dihydro-isobenzofuran-5-carbonyl chloride
1204-28-0 [RN]
214-874-8 [EINECS]
4-(Chlorocarbonyl)phthalic anhydride
4-(chloroformyl)phthalic anhydride
4-Chloroformylphthalic anhydride
56231EU26X
5-Isobenzofurancarbonyl chloride, 1,3-dihydro-1,3-dioxo- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00005924 [DBID]
AIDS189637 [DBID]
AIDS-189637 [DBID]
AIDS189656 [DBID]
AIDS-189656 [DBID]
AIDS189658 [DBID]
AIDS-189658 [DBID]
AIDS189663 [DBID]
AIDS-189663 [DBID]
AIDS189676 [DBID]
More...

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

Density: 1.6±0.1 g/cm3
Boiling Point: 391.4±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.1±3.0 kJ/mol
Flash Point: 186.3±22.2 °C
Index of Refraction: 1.631
Molar Refractivity: 45.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.59
ACD/LogD (pH 5.5): 1.57
ACD/BCF (pH 5.5): 9.22
ACD/KOC (pH 5.5): 170.72
ACD/LogD (pH 7.4): 1.57
ACD/BCF (pH 7.4): 9.22
ACD/KOC (pH 7.4): 170.72
Polar Surface Area: 60 Å2
Polarizability: 18.2±0.5 10-24cm3
Surface Tension: 64.5±3.0 dyne/cm
Molar Volume: 129.0±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) =  1.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  321.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  93.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000136  (Modified Grain method)
    Subcooled liquid VP: 0.000627 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):  1972
       log Kow used: 1.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1468e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acid Chloride/Halide

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.55E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.911E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.51  (KowWin est)
  Log Kaw used:  -5.198  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.708
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6473
   Biowin2 (Non-Linear Model)     :   0.5046
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7338  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5439  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1103
   Biowin6 (MITI Non-Linear Model):   0.0394
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5498
 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):  0.0836 Pa (0.000627 mm Hg)
  Log Koa (Koawin est  ): 6.708
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.59E-005 
       Octanol/air (Koa) model:  1.25E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00129 
       Mackay model           :  0.00286 
       Octanol/air (Koa) model:  0.0001 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.6830 E-12 cm3/molecule-sec
      Half-Life =    15.661 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00208 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  53.54
      Log Koc:  1.729 

 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 = 0.464 (BCF = 2.914)
       log Kow used: 1.51 (estimated)

 Volatilization from Water:
    Henry LC:  1.55E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5483  hours   (228.4 days)
    Half-Life from Model Lake : 5.993E+004  hours   (2497 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.3             376          1000       
   Water     35.2            900          1000       
   Soil      63.4            1.8e+003     1000       
   Sediment  0.0895          8.1e+003     0          
     Persistence Time: 979 hr

Click to predict properties on the Chemicalize site


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