ChemSpider 2D Image | S-2-Chloro-3-phenylpropionic acid | C9H9ClO2

S-2-Chloro-3-phenylpropionic acid

  • Molecular FormulaC9H9ClO2
  • Average mass184.620 Da
  • Monoisotopic mass184.029114 Da
  • ChemSpider ID10004760
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(2S)-2-Chlor-3-phenylpropansäure [German] [ACD/IUPAC Name]
(2S)-2-Chloro-3-phenylpropanoic acid [ACD/IUPAC Name]
(S)-2-Chloro-3-phenylpropanoic acid
41998-38-3 [RN]
Acide (2S)-2-chloro-3-phénylpropanoïque [French] [ACD/IUPAC Name]
Benzenepropanoic acid, α-chloro-, (αS)- [ACD/Index Name]
S-2-Chloro-3-phenylpropionic acid
[41998-38-3] [RN]
2-(S)-chloro-3-phenyl-propionic acid
MFCD00067106
More...

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 305.8±22.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 57.7±3.0 kJ/mol
    Flash Point: 138.7±22.3 °C
    Index of Refraction: 1.558
    Molar Refractivity: 46.8±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.88
    ACD/LogD (pH 5.5): -0.78
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.83
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 37 Å2
    Polarizability: 18.6±0.5 10-24cm3
    Surface Tension: 47.6±3.0 dyne/cm
    Molar Volume: 145.1±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) =  2.47
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  305.72  (Adapted Stein & Brown method)
        Melting Pt (deg C):  83.22  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.000399  (Modified Grain method)
        Subcooled liquid VP: 0.00144 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):  1016
           log Kow used: 2.47 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1331.3 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Benzyl Halides-acid
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.07E-008  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  9.540E-008 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.47  (KowWin est)
      Log Kaw used:  -6.072  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  8.542
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.8037
       Biowin2 (Non-Linear Model)     :   0.8254
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.9298  (weeks       )
       Biowin4 (Primary Survey Model) :   3.8027  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.2799
       Biowin6 (MITI Non-Linear Model):   0.1265
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.4616
     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):  0.192 Pa (0.00144 mm Hg)
      Log Koa (Koawin est  ): 8.542
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.56E-005 
           Octanol/air (Koa) model:  8.55E-005 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.000564 
           Mackay model           :  0.00125 
           Octanol/air (Koa) model:  0.00679 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =   6.3814 E-12 cm3/molecule-sec
          Half-Life =     1.676 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    20.114 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.000906 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  79.84
          Log Koc:  1.902 
    
     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: 2.47 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.07E-008 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 3.843E+004  hours   (1601 days)
        Half-Life from Model Lake : 4.194E+005  hours   (1.747E+004 days)
    
     Removal In Wastewater Treatment:
        Total removal:               3.01  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     2.91  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       0.324           40.2         1000       
       Water     19.8            360          1000       
       Soil      79.7            720          1000       
       Sediment  0.132           3.24e+003    0          
         Persistence Time: 696 hr
    
    
    
    
                        

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