ChemSpider 2D Image | alpha-Chloropropionic acid | C3H5ClO2

α-Chloropropionic acid

  • Molecular FormulaC3H5ClO2
  • Average mass108.524 Da
  • Monoisotopic mass107.997810 Da
  • ChemSpider ID11241

More details:






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

α-Chloropropionic acid
209-952-3 [EINECS]
2-Chloropropanoic acid [ACD/IUPAC Name]
2-CHLOROPROPIONIC ACID, (-)-
2-CHLOROPROPIONIC ACID, (+)-
2-Chlorpropansäure [German] [ACD/IUPAC Name]
598-78-7 [RN]
Acide 2-chloropropanoïque [French] [ACD/IUPAC Name]
ADV1WUE1NB
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

109274_ALDRICH [DBID]
26160_FLUKA [DBID]
AI3-18182 [DBID]
BRN 1720259 [DBID]
F60ST8319R [DBID]
HSDB 5713 [DBID]
LMFA01090027 [DBID]
MFCD00004224 [DBID]
NCIOpen2_009382 [DBID]
NSC 173 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 189.0±13.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.7 mmHg at 25°C
Enthalpy of Vaporization: 46.9±6.0 kJ/mol
Flash Point: 101.7±0.0 °C
Index of Refraction: 1.441
Molar Refractivity: 22.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.30
ACD/LogD (pH 5.5): -1.96
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.11
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 37 Å2
Polarizability: 8.8±0.5 10-24cm3
Surface Tension: 37.6±3.0 dyne/cm
Molar Volume: 84.4±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) =  0.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  178.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  8.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.757  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  185 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6.149e+004
       log Kow used: 0.76 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1e+006 mg/L (20 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.1308e+005 mg/L
    Wat Sol (Exper. database match) =  1000000.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 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:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.758E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.76  (KowWin est)
  Log Kaw used:  -4.980  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.740
      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)    :   0.5213
   Biowin6 (MITI Non-Linear Model):   0.4521
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7628
 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):  91.7 Pa (0.688 mm Hg)
  Log Koa (Koawin est  ): 5.740
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.27E-008 
       Octanol/air (Koa) model:  1.35E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.18E-006 
       Mackay model           :  2.62E-006 
       Octanol/air (Koa) model:  1.08E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.1219 E-12 cm3/molecule-sec
      Half-Life =     9.534 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =   114.410 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.9E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.895
      Log Koc:  0.278 

 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: 0.76 (estimated)

 Volatilization from Water:
    Henry LC:  2.56E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2384  hours   (99.32 days)
    Half-Life from Model Lake : 2.609E+004  hours   (1087 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.28            229          1000       
   Water     39.6            360          1000       
   Soil      57.1            720          1000       
   Sediment  0.0764          3.24e+003    0          
     Persistence Time: 468 hr




                    

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