ChemSpider 2D Image | (R)-2-Chloromandelic acid | C8H7ClO3

(R)-2-Chloromandelic acid

  • Molecular FormulaC8H7ClO3
  • Average mass186.592 Da
  • Monoisotopic mass186.008377 Da
  • ChemSpider ID2015418
  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2R)-(2-Chlorophenyl)(hydroxy)acetic acid [ACD/IUPAC Name]
(2R)-(2-Chlorophenyl)(hydroxy)ethanoic acid
(2R)-(2-Chlorphenyl)(hydroxy)essigsäure [German] [ACD/IUPAC Name]
(R)-(-)-2-Chloromandelic acid
(R)-(−)-2-Chloromandelic acid
(R)-2-Chloromandelic acid
(R)-2-Chloro-α-hydroxyphenylacetic acid
(αR)-2-Chloro-α-hydroxybenzeneacetic acid
2-Chloro-D-mandelic Acid
444-040-0 [EINECS]

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


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

Density: 1.5±0.1 g/cm3
Boiling Point: 350.3±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.8±3.0 kJ/mol
Flash Point: 165.7±23.7 °C
Index of Refraction: 1.606
Molar Refractivity: 43.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.52
ACD/LogD (pH 5.5): -1.36
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.39
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 58 Å2
Polarizability: 17.4±0.5 10-24cm3
Surface Tension: 62.2±3.0 dyne/cm
Molar Volume: 127.1±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) =  1.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  331.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  105.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.91E-006  (Modified Grain method)
    Subcooled liquid VP: 1.78E-005 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):  3.787e+004
       log Kow used: 1.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7531e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Benzyl Alcohols-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.11E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.887E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.21  (KowWin est)
  Log Kaw used:  -6.680  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.890
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7077
   Biowin2 (Non-Linear Model)     :   0.5261
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1048  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9282  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5286
   Biowin6 (MITI Non-Linear Model):   0.4505
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4047
 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):  0.00237 Pa (1.78E-005 mm Hg)
  Log Koa (Koawin est  ): 7.890
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00126 
       Octanol/air (Koa) model:  1.91E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0437 
       Mackay model           :  0.0918 
       Octanol/air (Koa) model:  0.00152 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.4031 E-12 cm3/molecule-sec
      Half-Life =     1.445 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.338 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0678 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: 1.21 (estimated)

 Volatilization from Water:
    Henry LC:  5.11E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.565E+005  hours   (6521 days)
    Half-Life from Model Lake : 1.708E+006  hours   (7.115E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       0.113           34.7         1000       
   Water     32.9            360          1000       
   Soil      66.9            720          1000       
   Sediment  0.0695          3.24e+003    0          
     Persistence Time: 610 hr


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