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Search term: MF = 'C_{3}Cl_{6}O_{3}'
ChemSpider 2D Image | Triphosgene | C3Cl6O3

Triphosgene

  • Molecular FormulaC3Cl6O3
  • Average mass296.748 Da
  • Monoisotopic mass293.797852 Da
  • ChemSpider ID85216

More details:

Featured data source
The Merck Index Online

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

250-986-3 [EINECS]
2C0677Q3B2
32315-10-9 [RN]
Bis(trichlormethyl)carbonat [German] [ACD/IUPAC Name]
Bis(trichloromethyl) carbonate [ACD/IUPAC Name]
Bis(trichloromethyl)carbonate
Carbonate de bis(trichlorométhyle) [French] [ACD/IUPAC Name]
MFCD00062848 [MDL number]
tri-Phosgene
Triphosgene [Wiki]
More...

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

15217_FLUKA [DBID]
330752_ALDRICH [DBID]
ZINC04262022 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous

    • Safety:

      23-29-34 Alfa Aesar A14932
      4-7/8-9-20-26-36/37/39-45 Alfa Aesar A14932
      4-7/8-9-20-26-36/37/39-45-60 Alfa Aesar A14932
      6.1 Alfa Aesar A14932
      Danger Alfa Aesar A14932
      DANGER: CORROSIVE, POISON, burns skin and eyes Alfa Aesar A14932
      DANGER: CORROSIVE, POISON, irritates skin and eyes Alfa Aesar A14932
      H330-H314-EUH029 Alfa Aesar A14932
      P260-P303+P361+P353-P304+P340-P305+P351+P338-P320-P405-P501a Alfa Aesar A14932

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

Density: 1.9±0.1 g/cm3
Boiling Point: 204.5±0.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.1±3.0 kJ/mol
Flash Point: 53.3±26.3 °C
Index of Refraction: 1.533
Molar Refractivity: 48.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.02
ACD/LogD (pH 5.5): 3.64
ACD/BCF (pH 5.5): 346.19
ACD/KOC (pH 5.5): 2286.91
ACD/LogD (pH 7.4): 3.64
ACD/BCF (pH 7.4): 346.19
ACD/KOC (pH 7.4): 2286.91
Polar Surface Area: 36 Å2
Polarizability: 19.2±0.5 10-24cm3
Surface Tension: 50.5±3.0 dyne/cm
Molar Volume: 156.3±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) =  2.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  253.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  17.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0872  (Modified Grain method)
    MP  (exp database):  79 deg C
    BP  (exp database):  203 deg C
    Subcooled liquid VP: 0.285 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):  39.19
       log Kow used: 2.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  183.29 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.19E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.688E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.94  (KowWin est)
  Log Kaw used:  -4.313  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.253
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4299
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.0801  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5091  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0289
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0797
 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):  38 Pa (0.285 mm Hg)
  Log Koa (Koawin est  ): 7.253
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.89E-008 
       Octanol/air (Koa) model:  4.4E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.85E-006 
       Mackay model           :  6.32E-006 
       Octanol/air (Koa) model:  0.000352 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0000 E-12 cm3/molecule-sec
      Half-Life =   -------
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.58E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  136.7
      Log Koc:  2.136 

 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 = 1.567 (BCF = 36.94)
       log Kow used: 2.94 (estimated)

 Volatilization from Water:
    Henry LC:  1.19E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      849.3  hours   (35.39 days)
    Half-Life from Model Lake :       9410  hours   (392.1 days)

 Removal In Wastewater Treatment:
    Total removal:               5.27  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.09  percent
    Total to Air:                0.07  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.732           1e+005       1000       
   Water     9.99            4.32e+003    1000       
   Soil      89              8.64e+003    1000       
   Sediment  0.242           3.89e+004    0          
     Persistence Time: 3.84e+003 hr

Click to predict properties on the Chemicalize site


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