ChemSpider 2D Image | 2,4-Dichloromandelic acid | C8H6Cl2O3

2,4-Dichloromandelic acid

  • Molecular FormulaC8H6Cl2O3
  • Average mass221.037 Da
  • Monoisotopic mass219.969406 Da
  • ChemSpider ID22620

More details:






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

(2,4-Dichlorophenyl)(hydroxy)acetic acid [ACD/IUPAC Name]
(2,4-Dichlorphenyl)(hydroxy)essigsäure [German] [ACD/IUPAC Name]
2-(2,4-dichlorophenyl)-2-hydroxyacetic acid
2,4-Dichloromandelic acid
7554-78-1 [RN]
Acide (2,4-dichlorophényl)(hydroxy)acétique [French] [ACD/IUPAC Name]
Benzeneacetic acid, 2,4-dichloro-α-hydroxy- [ACD/Index Name]
(2,4-Dichloro-phenyl)-hydroxy-acetic acid
1297595-01-7 [RN]
2,4-Dichloro-α-hydroxybenzeneacetic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

UNII:ZO0484O865 [DBID]
ZO0484O865 [DBID]
BRN 2728753 [DBID]
NSC 409412 [DBID]
NSC409412 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 385.8±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 66.9±3.0 kJ/mol
    Flash Point: 187.1±26.5 °C
    Index of Refraction: 1.618
    Molar Refractivity: 48.7±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.13
    ACD/LogD (pH 5.5): -0.77
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.60
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 58 Å2
    Polarizability: 19.3±0.5 10-24cm3
    Surface Tension: 63.7±3.0 dyne/cm
    Molar Volume: 139.0±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) =  1.86
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  350.64  (Adapted Stein & Brown method)
        Melting Pt (deg C):  124.43  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  5.12E-007  (Modified Grain method)
        Subcooled liquid VP: 5E-006 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):  7090
           log Kow used: 1.86 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  42215 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 :   3.79E-009  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.100E-011 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.86  (KowWin est)
      Log Kaw used:  -6.810  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  8.670
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.5089
       Biowin2 (Non-Linear Model)     :   0.0832
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.8221  (weeks       )
       Biowin4 (Primary Survey Model) :   3.7132  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.4241
       Biowin6 (MITI Non-Linear Model):   0.1777
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.0979
     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):  0.000667 Pa (5E-006 mm Hg)
      Log Koa (Koawin est  ): 8.670
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0045 
           Octanol/air (Koa) model:  0.000115 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.14 
           Mackay model           :  0.265 
           Octanol/air (Koa) model:  0.0091 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =   6.9136 E-12 cm3/molecule-sec
          Half-Life =     1.547 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    18.565 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.202 (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: 1.86 (estimated)
    
     Volatilization from Water:
        Henry LC:  3.79E-009 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.297E+005  hours   (9570 days)
        Half-Life from Model Lake : 2.506E+006  hours   (1.044E+005 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.14  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     2.04  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       0.0846          37.1         1000       
       Water     24.7            360          1000       
       Soil      75.1            720          1000       
       Sediment  0.0758          3.24e+003    0          
         Persistence Time: 680 hr
    
    
    
    
                        

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