ChemSpider 2D Image | 24PO18998I | C3H4Cl2O


  • Molecular FormulaC3H4Cl2O
  • Average mass126.969 Da
  • Monoisotopic mass125.963921 Da
  • ChemSpider ID62573

More details:

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

210-890-4 [EINECS]
3-Chloropropanoyl chloride [ACD/IUPAC Name]
3-Chloropropionyl chloride
3-Chlorpropanoylchlorid [German] [ACD/IUPAC Name]
625-36-5 [RN]
Chlorure de 3-chloropropanoyle [French] [ACD/IUPAC Name]
Propanoyl chloride, 3-chloro- [ACD/Index Name]
Propionyl chloride, 3-chloro-
β-Chloropropanoyl chloride

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

MFCD00000747 [DBID]
NSC 84180 [DBID]
NSC84180 [DBID]
ZINC01736653 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-30615]
    • Safety:

      14-22-26-35 Alfa Aesar B25698
      20/21/22 Novochemy [NC-30615]
      20/21/36/37/39 Novochemy [NC-30615]
      6.1 Alfa Aesar B25698
      9-23-26-28-36/37/39-45 Alfa Aesar B25698
      Danger Alfa Aesar B25698
      DANGER: CORROSIVE, SEVERE POISON, inhalation may be fatal Alfa Aesar B25698
      DANGER: POISON, CORROSIVE, inhalation may be fatal. Alfa Aesar B25698
      GHS07; GHS09 Novochemy [NC-30615]
      H330-H314-H226-H302-EUH014 Alfa Aesar B25698
      H332; H403 Novochemy [NC-30615]
      P210-P303+P361+P353-P304+P340-P305+P351+P338-P320-P330-P405-P501a Alfa Aesar B25698
      P332+P313; P305+P351+P338 Novochemy [NC-30615]
      R52/53 Novochemy [NC-30615]
      Warning Novochemy [NC-30615]
  • Gas Chromatography
    • Retention Index (Kovats):

      857 (estimated with error: 89) NIST Spectra mainlib_230569, replib_163519, replib_333909
    • Retention Index (Linear):

      841.9 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: Multi-step temperature program; T(initial)=60C; T(final)=270C; CAS no: 625365; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Tret'yakov, K.V., Retention Data. NIST Mass Spectrometry Data Center., 2007.) NIST Spectra nist ri

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

Density: 1.3±0.1 g/cm3
Boiling Point: 144.9±13.0 °C at 760 mmHg
Vapour Pressure: 5.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 38.2±3.0 kJ/mol
Flash Point: 61.7±0.0 °C
Index of Refraction: 1.437
Molar Refractivity: 25.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.06
ACD/LogD (pH 5.5): 1.22
ACD/BCF (pH 5.5): 5.01
ACD/KOC (pH 5.5): 110.33
ACD/LogD (pH 7.4): 1.22
ACD/BCF (pH 7.4): 5.01
ACD/KOC (pH 7.4): 110.33
Polar Surface Area: 17 Å2
Polarizability: 10.2±0.5 10-24cm3
Surface Tension: 32.3±3.0 dyne/cm
Molar Volume: 97.9±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) =  0.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  145.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -34.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.29  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  144 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5.524e+004
       log Kow used: 0.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  57697 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 :   3.11E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.600E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.27  (KowWin est)
  Log Kaw used:  -1.896  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.166
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5757
   Biowin2 (Non-Linear Model)     :   0.3436
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7454  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5639  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4343
   Biowin6 (MITI Non-Linear Model):   0.2850
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8734
 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):  647 Pa (4.85 mm Hg)
  Log Koa (Koawin est  ): 2.166
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.64E-009 
       Octanol/air (Koa) model:  3.6E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.68E-007 
       Mackay model           :  3.71E-007 
       Octanol/air (Koa) model:  2.88E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.4067 E-12 cm3/molecule-sec
      Half-Life =     7.604 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    91.242 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.69E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.878
      Log Koc:  0.896 

 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: 0.27 (estimated)

 Volatilization from Water:
    Henry LC:  0.000311 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      3.271  hours
    Half-Life from Model Lake :      130.2  hours   (5.424 days)

 Removal In Wastewater Treatment:
    Total removal:              14.23  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     1.57  percent
    Total to Air:               12.58  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       22.5            182          1000       
   Water     51.3            900          1000       
   Soil      26.1            1.8e+003     1000       
   Sediment  0.1             8.1e+003     0          
     Persistence Time: 243 hr


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