ChemSpider 2D Image | 2,2-Dichloropropanoyl chloride | C3H3Cl3O

2,2-Dichloropropanoyl chloride

  • Molecular FormulaC3H3Cl3O
  • Average mass161.414 Da
  • Monoisotopic mass159.924942 Da
  • ChemSpider ID85161

More details:

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

2,2-Dichloropropanoyl chloride [ACD/IUPAC Name]
2,2-Dichlorpropanoylchlorid [German] [ACD/IUPAC Name]
Chlorure de 2,2-dichloropropanoyle [French] [ACD/IUPAC Name]
Propanoyl chloride, 2,2-dichloro- [ACD/Index Name]
propionyl chloride, 2,2-dichloro-
1,3-Propanediol, 2-hexyl-, dicarbamate [ACD/Index Name]
2,2-Dichloropropionyl chloride
26073-26-7 [RN]
26924-74-3 [RN]
MFCD20485902
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point: 128.3±20.0 °C at 760 mmHg
Vapour Pressure: 10.7±0.2 mmHg at 25°C
Enthalpy of Vaporization: 36.6±3.0 kJ/mol
Flash Point: 41.1±22.3 °C
Index of Refraction: 1.470
Molar Refractivity: 30.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.62
ACD/LogD (pH 5.5): 1.81
ACD/BCF (pH 5.5): 13.88
ACD/KOC (pH 5.5): 228.77
ACD/LogD (pH 7.4): 1.81
ACD/BCF (pH 7.4): 13.88
ACD/KOC (pH 7.4): 228.77
Polar Surface Area: 17 Å2
Polarizability: 12.1±0.5 10-24cm3
Surface Tension: 35.5±3.0 dyne/cm
Molar Volume: 109.4±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) =  1.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  134.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -21.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  17.1  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  118 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  7445
       log Kow used: 1.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19025 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 :   1.10E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.878E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.12  (KowWin est)
  Log Kaw used:  -2.347  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.467
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2640
   Biowin2 (Non-Linear Model)     :   0.0089
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2840  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2602  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3021
   Biowin6 (MITI Non-Linear Model):   0.0477
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3930
 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):  2.13E+003 Pa (16 mm Hg)
  Log Koa (Koawin est  ): 3.467
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.41E-009 
       Octanol/air (Koa) model:  7.19E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.08E-008 
       Mackay model           :  1.12E-007 
       Octanol/air (Koa) model:  5.76E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.1673 E-12 cm3/molecule-sec
      Half-Life =    63.941 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.16E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.741
      Log Koc:  0.989 

 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 = 0.163 (BCF = 1.455)
       log Kow used: 1.12 (estimated)

 Volatilization from Water:
    Henry LC:  0.00011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      8.059  hours
    Half-Life from Model Lake :      194.4  hours   (8.102 days)

 Removal In Wastewater Treatment:
    Total removal:               7.12  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.72  percent
    Total to Air:                5.31  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       15.3            1.53e+003    1000       
   Water     44.5            900          1000       
   Soil      40.2            1.8e+003     1000       
   Sediment  0.0966          8.1e+003     0          
     Persistence Time: 394 hr

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