ChemSpider 2D Image | (~11~C)Carbonyl dichloride | 11CCl2O

(11C)Carbonyl dichloride

  • Molecular Formula11CCl2O
  • Average mass97.917 Da
  • Monoisotopic mass96.944054 Da
  • ChemSpider ID397501
  • Non-standard isotope - Non-standard isotope


More details:






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

(11C)Carbonyl dichloride [ACD/IUPAC Name]
(11C)Carbonyldichlorid [German] [ACD/IUPAC Name]
Carbonic-11C dichloride [ACD/Index Name]
Dichlorure de (11C)carbonyle [French] [ACD/IUPAC Name]

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

MOLI001876 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.419
Molar Refractivity: 16.4±0.3 cm3
#H bond acceptors:
#H bond donors:
#Freely Rotating Bonds:
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area:
Polarizability: 6.5±0.5 10-24cm3
Surface Tension: 31.6±3.0 dyne/cm
Molar Volume: 64.9±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) =  -0.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  70.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -67.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.36E+003  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -127.9 deg C
    BP  (exp database):  8.2 deg C
    VP  (exp database):  1.42E+03 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.751e+005
       log Kow used: -0.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.3303e+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 :   8.92E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.082E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.71  (KowWin est)
  Log Kaw used:  -0.438  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  -0.272
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7005
   Biowin2 (Non-Linear Model)     :   0.8326
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9806  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7050  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4179
   Biowin6 (MITI Non-Linear Model):   0.4183
 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):  1.89E+005 Pa (1.42E+003 mm Hg)
  Log Koa (Koawin est  ): -0.272
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.58E-011 
       Octanol/air (Koa) model:  1.31E-013 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.72E-010 
       Mackay model           :  1.27E-009 
       Octanol/air (Koa) model:  1.05E-011 

 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): 9.2E-010 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.211
      Log Koc:  0.345 

 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: -0.71 (estimated)

 Volatilization from Water:
    Henry LC:  0.00892 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1.08  hours
    Half-Life from Model Lake :      95.18  hours   (3.966 days)

 Removal In Wastewater Treatment:
    Total removal:              77.85  percent
    Total biodegradation:        0.03  percent
    Total sludge adsorption:     0.59  percent
    Total to Air:               77.22  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       55              1e+005       1000       
   Water     42.6            360          1000       
   Soil      2.3             720          1000       
   Sediment  0.078           3.24e+003    0          
     Persistence Time: 148 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form