ChemSpider 2D Image | Amino(2,4-dichlorophenyl)acetic acid | C8H7Cl2NO2

Amino(2,4-dichlorophenyl)acetic acid

  • Molecular FormulaC8H7Cl2NO2
  • Average mass220.053 Da
  • Monoisotopic mass218.985382 Da
  • ChemSpider ID2052776

More details:






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

299169-13-4 [RN]
2-amino-2-(2,4-dichlorophenyl)acetic acid
Acide amino(2,4-dichlorophényl)acétique [French] [ACD/IUPAC Name]
Amino(2,4-dichlorophenyl)acetic acid [ACD/IUPAC Name]
Amino-(2,4-dichloro-phenyl)-acetic acid
Amino(2,4-dichlorphenyl)essigsäure [German] [ACD/IUPAC Name]
Benzeneacetic acid, α-amino-2,4-dichloro- [ACD/Index Name]
1228569-84-3 [RN]
6L-373S
936352-56-6 [RN]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.5±0.1 g/cm3
    Boiling Point: 354.9±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 63.3±3.0 kJ/mol
    Flash Point: 168.5±27.9 °C
    Index of Refraction: 1.615
    Molar Refractivity: 50.7±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 3
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.14
    ACD/LogD (pH 5.5): -0.68
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.69
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 63 Å2
    Polarizability: 20.1±0.5 10-24cm3
    Surface Tension: 60.6±3.0 dyne/cm
    Molar Volume: 145.2±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) =  -0.48
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  418.36  (Adapted Stein & Brown method)
        Melting Pt (deg C):  295.03  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.92E-009  (Modified Grain method)
        Subcooled liquid VP: 2.96E-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):  759.4
           log Kow used: -0.48 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  573.8 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines-acid
           Benzyl Amines-acid
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   4.98E-011  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.113E-012 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -0.48  (KowWin est)
      Log Kaw used:  -8.691  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  8.211
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.5045
       Biowin2 (Non-Linear Model)     :   0.0836
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.6887  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.6284  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.2992
       Biowin6 (MITI Non-Linear Model):   0.0577
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.1424
     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):  0.000395 Pa (2.96E-006 mm Hg)
      Log Koa (Koawin est  ): 8.211
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0076 
           Octanol/air (Koa) model:  3.99E-005 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.215 
           Mackay model           :  0.378 
           Octanol/air (Koa) model:  0.00318 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  36.2126 E-12 cm3/molecule-sec
          Half-Life =     0.295 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     3.544 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.297 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  88.9
          Log Koc:  1.949 
    
     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: -0.48 (estimated)
    
     Volatilization from Water:
        Henry LC:  4.98E-011 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.744E+007  hours   (7.267E+005 days)
        Half-Life from Model Lake : 1.903E+008  hours   (7.927E+006 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.85  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.76  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       0.00115         7.09         1000       
       Water     46.2            900          1000       
       Soil      53.7            1.8e+003     1000       
       Sediment  0.089           8.1e+003     0          
         Persistence Time: 974 hr
    
    
    
    
                        

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