ChemSpider 2D Image | nixylic acid | C14H14N2O2

nixylic acid

  • Molecular FormulaC14H14N2O2
  • Average mass242.273 Da
  • Monoisotopic mass242.105530 Da
  • ChemSpider ID64851

More details:






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

1ZI8H16Z5I
2-((2,3-Dimethylphenyl)amino)nicotinic Acid
2-[(2,3-dimethylphenyl)amino]-3-pyridinecarboxylic acid
2-[(2,3-Dimethylphenyl)amino]nicotinic acid [ACD/IUPAC Name]
2-[(2,3-Dimethylphenyl)amino]nicotinsäure [German] [ACD/IUPAC Name]
224-517-8 [EINECS]
3-Pyridinecarboxylic acid, 2-[(2,3-dimethylphenyl)amino]- [ACD/Index Name]
4394-05-2 [RN]
Acide 2-[(2,3-diméthylphényl)amino]nicotinique [French] [ACD/IUPAC Name]
acide nixylique [French] [INN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2193 [DBID]
02.05.4394 [DBID]
ASN 04446106 [DBID]
MLS000068736 [DBID]
SMR000003407 [DBID]
UP 74 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 403.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 69.0±3.0 kJ/mol
    Flash Point: 197.7±28.7 °C
    Index of Refraction: 1.646
    Molar Refractivity: 70.3±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.65
    ACD/LogD (pH 5.5): 2.18
    ACD/BCF (pH 5.5): 7.38
    ACD/KOC (pH 5.5): 31.79
    ACD/LogD (pH 7.4): 1.39
    ACD/BCF (pH 7.4): 1.22
    ACD/KOC (pH 7.4): 5.24
    Polar Surface Area: 62 Å2
    Polarizability: 27.9±0.5 10-24cm3
    Surface Tension: 56.9±3.0 dyne/cm
    Molar Volume: 193.8±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) =  4.48
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  403.41  (Adapted Stein & Brown method)
        Melting Pt (deg C):  167.43  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.33E-007  (Modified Grain method)
        Subcooled liquid VP: 6.87E-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):  3.881
           log Kow used: 4.48 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  4.4358 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 :   3.37E-014  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.914E-008 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.48  (KowWin est)
      Log Kaw used:  -11.861  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  16.341
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.5301
       Biowin2 (Non-Linear Model)     :   0.4013
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.2528  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.2418  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.3094
       Biowin6 (MITI Non-Linear Model):   0.0851
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.1488
     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):  0.000916 Pa (6.87E-006 mm Hg)
      Log Koa (Koawin est  ): 16.341
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.00328 
           Octanol/air (Koa) model:  5.38E+003 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.106 
           Mackay model           :  0.208 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 200.7920 E-12 cm3/molecule-sec
          Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.639 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.157 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  461.2
          Log Koc:  2.664 
    
     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: 4.48 (estimated)
    
     Volatilization from Water:
        Henry LC:  3.37E-014 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.704E+010  hours   (1.127E+009 days)
        Half-Life from Model Lake :  2.95E+011  hours   (1.229E+010 days)
    
     Removal In Wastewater Treatment:
        Total removal:              54.97  percent
        Total biodegradation:        0.51  percent
        Total sludge adsorption:    54.46  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       2.67e-007       1.28         1000       
       Water     10.1            900          1000       
       Soil      82.7            1.8e+003     1000       
       Sediment  7.21            8.1e+003     0          
         Persistence Time: 1.98e+003 hr
    
    
    
    
                        

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