ChemSpider 2D Image | 3-Chloropropanoic acid | C3H5ClO2

3-Chloropropanoic acid

  • Molecular FormulaC3H5ClO2
  • Average mass108.524 Da
  • Monoisotopic mass107.997810 Da
  • ChemSpider ID7611

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3-Chloropropanoic acid [ACD/IUPAC Name]
107-94-8 [RN]
203-534-4 [EINECS]
3-Chlorpropansäure [German] [ACD/IUPAC Name]
Acide 3-chloropropanoïque [French] [ACD/IUPAC Name]
Propanoic acid, 3-chloro- [ACD/Index Name]
QV2G [WLN]
R5J180FN9Z
UE8750000
More...

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

132691_ALDRICH [DBID]
AI3-22338 [DBID]
BRN 1098495 [DBID]
HSDB 2053 [DBID]
NCI60_001817 [DBID]
NSC 174 [DBID]
NSC174 [DBID]
NSC2183 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      901 (estimated with error: 89) NIST Spectra mainlib_230274, replib_1447, replib_333908
      970 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 170 C; CAS no: 107948; Active phase: E-301; Carrier gas: He; Substrate: Celite 545 (0.20-0.50 mm); Data type: Kovats RI; Authors: Shashkova, A.A.; Znamenskaia, A.P.; Pas'ko, L.Ya., Investigation of esters of odd series halohenated acids with Kovats indices, Gazovaya Khromatografiya, , 1969, 40-47.) NIST Spectra nist ri
    • Retention Index (Linear):

      960.4 (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: 107948; 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: 199.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.8 mmHg at 25°C
Enthalpy of Vaporization: 48.0±6.0 kJ/mol
Flash Point: 66.9±19.8 °C
Index of Refraction: 1.445
Molar Refractivity: 22.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.41
ACD/LogD (pH 5.5): -1.04
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.33
ACD/LogD (pH 7.4): -2.77
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 37 Å2
Polarizability: 8.9±0.5 10-24cm3
Surface Tension: 40.3±3.0 dyne/cm
Molar Volume: 84.1±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) =  0.83
    Log Kow (Exper. database match) =  0.41
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  201.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  22.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.98  (Modified Grain method)
    MP  (exp database):  41 deg C
    BP  (exp database):  156 deg C
    Subcooled liquid VP: 2.76 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):  1.22e+005
       log Kow used: 0.41 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2714e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.56E-007  atm-m3/mole
   Group Method:   8.88E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.318E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.41  (exp database)
  Log Kaw used:  -4.980  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.390
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6572
   Biowin2 (Non-Linear Model)     :   0.5641
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1508  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9761  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6704
   Biowin6 (MITI Non-Linear Model):   0.6786
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0602
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  368 Pa (2.76 mm Hg)
  Log Koa (Koawin est  ): 5.390
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.15E-009 
       Octanol/air (Koa) model:  6.03E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.94E-007 
       Mackay model           :  6.52E-007 
       Octanol/air (Koa) model:  4.82E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.2087 E-12 cm3/molecule-sec
      Half-Life =     8.849 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =   106.187 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.73E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.214
      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: 0.41 (expkow database)

 Volatilization from Water:
    Henry LC:  8.88E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 6.869E+004  hours   (2862 days)
    Half-Life from Model Lake : 7.494E+005  hours   (3.123E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.202           212          1000       
   Water     37.9            360          1000       
   Soil      61.8            720          1000       
   Sediment  0.071           3.24e+003    0          
     Persistence Time: 578 hr




                    

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