ChemSpider 2D Image | 3-(2,4-Dichlorophenyl)-2-propynoic acid | C9H4Cl2O2

3-(2,4-Dichlorophenyl)-2-propynoic acid

  • Molecular FormulaC9H4Cl2O2
  • Average mass215.033 Da
  • Monoisotopic mass213.958832 Da
  • ChemSpider ID198885

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

2-Propynoic acid, 3-(2,4-dichlorophenyl)- [ACD/Index Name]
3-(2,4-Dichlorophenyl)-2-propynoic acid [ACD/IUPAC Name]
3-(2,4-dichlorophenyl)prop-2-ynoic acid
3-(2,4-Dichlorphenyl)-2-propinsäure [German] [ACD/IUPAC Name]
Acide 3-(2,4-dichlorophényl)-2-propynoïque [French] [ACD/IUPAC Name]
2-Propynoic acid,3-(2,4-dichlorophenyl)-
3-(2,4-dichlorophenyl)propiolic acid
6974-65-8 [RN]
9002-92-0 [RN]
atoms 13 bonds 13
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC21477 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.5±0.1 g/cm3
    Boiling Point: 364.0±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.4±3.0 kJ/mol
    Flash Point: 173.9±27.9 °C
    Index of Refraction: 1.634
    Molar Refractivity: 50.0±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.81
    ACD/LogD (pH 5.5): -0.20
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.34
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 37 Å2
    Polarizability: 19.8±0.5 10-24cm3
    Surface Tension: 65.7±5.0 dyne/cm
    Molar Volume: 139.6±5.0 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) =  2.86
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  337.71  (Adapted Stein & Brown method)
        Melting Pt (deg C):  126.03  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.53E-005  (Modified Grain method)
        Subcooled liquid VP: 0.000258 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):  328.2
           log Kow used: 2.86 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  392.27 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 :   4.11E-009  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.181E-008 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.86  (KowWin est)
      Log Kaw used:  -6.775  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  9.635
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.3530
       Biowin2 (Non-Linear Model)     :   0.0313
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.6754  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.5924  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.2906
       Biowin6 (MITI Non-Linear Model):   0.0675
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.0680
     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):  0.0344 Pa (0.000258 mm Hg)
      Log Koa (Koawin est  ): 9.635
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  8.72E-005 
           Octanol/air (Koa) model:  0.00106 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.00314 
           Mackay model           :  0.00693 
           Octanol/air (Koa) model:  0.0781 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  10.4748 E-12 cm3/molecule-sec
          Half-Life =     1.021 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    12.253 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     0.036000 E-17 cm3/molecule-sec
          Half-Life =    31.833 Days (at 7E11 mol/cm3)
       Fraction sorbed to airborne particulates (phi): 0.00503 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  129.3
          Log Koc:  2.112 
    
     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: 2.86 (estimated)
    
     Volatilization from Water:
        Henry LC:  4.11E-009 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.089E+005  hours   (8704 days)
        Half-Life from Model Lake : 2.279E+006  hours   (9.496E+004 days)
    
     Removal In Wastewater Treatment:
        Total removal:               4.66  percent
        Total biodegradation:        0.12  percent
        Total sludge adsorption:     4.55  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       0.0308          23.7         1000       
       Water     13.7            900          1000       
       Soil      86              1.8e+003     1000       
       Sediment  0.23            8.1e+003     0          
         Persistence Time: 1.71e+003 hr
    
    
    
    
                        

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