ChemSpider 2D Image | Carbonochloridic acid | CHClO2

Carbonochloridic acid

  • Molecular FormulaCHClO2
  • Average mass80.470 Da
  • Monoisotopic mass79.966507 Da
  • ChemSpider ID144299

More details:






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

Acide carbonochloridique [French] [ACD/IUPAC Name]
Carbonochloridic acid [ACD/Index Name] [ACD/IUPAC Name]
Carbonochloridsäure [German] [ACD/IUPAC Name]
463-73-0 [RN]
ácido clorofórmico [Portuguese]
chlorocarbonic acid
Chloroformic acid

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.6±0.1 g/cm3
Boiling Point: 170.5±23.0 °C at 760 mmHg
Vapour Pressure: 0.7±0.7 mmHg at 25°C
Enthalpy of Vaporization: 44.9±6.0 kJ/mol
Flash Point: 56.9±22.6 °C
Index of Refraction: 1.427
Molar Refractivity: 13.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.33
ACD/LogD (pH 5.5): -3.20
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.36
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 37 Å2
Polarizability: 5.2±0.5 10-24cm3
Surface Tension: 44.9±3.0 dyne/cm
Molar Volume: 51.1±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) =  -0.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  133.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -8.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.44  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.357e+005
       log Kow used: -0.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 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 :   7.35E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.051E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.15  (KowWin est)
  Log Kaw used:  -3.522  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.372
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7092
   Biowin2 (Non-Linear Model)     :   0.8660
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0213  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7316  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4727
   Biowin6 (MITI Non-Linear Model):   0.5505
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8361
 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):  1.04E+003 Pa (7.8 mm Hg)
  Log Koa (Koawin est  ): 3.372
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.88E-009 
       Octanol/air (Koa) model:  5.78E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.04E-007 
       Mackay model           :  2.31E-007 
       Octanol/air (Koa) model:  4.62E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.5200 E-12 cm3/molecule-sec
      Half-Life =    20.569 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.67E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1
      Log Koc:  0.000 

 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: -0.15 (estimated)

 Volatilization from Water:
    Henry LC:  7.35E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      72.37  hours   (3.016 days)
    Half-Life from Model Lake :      864.7  hours   (36.03 days)

 Removal In Wastewater Treatment:
    Total removal:               2.26  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.41  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       8.71            494          1000       
   Water     44.7            360          1000       
   Soil      46.5            720          1000       
   Sediment  0.0823          3.24e+003    0          
     Persistence Time: 364 hr




                    

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