3-Chloropropanoic acid C3H5ClO2 structure

C3H5ClO2 structure
Molecular Formula C3H5ClO2
Average mass 108.524 Da
Density 1.3±0.1 g/cm3
Boiling Point 199.0±0.0 °C at 760 mmHg
Flash Point 66.9±19.8 °C
Molar Refractivity 22.4±0.3 cm3
Polarizability 8.9±0.5 10-24cm3
Surface Tension 40.3±3.0 dyne/cm
Molar Volume 84.1±3.0 cm3
  • 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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