ChemSpider 2D Image | CHEMBRDG-BB 5948197 | C15H16N2O3

CHEMBRDG-BB 5948197

  • Molecular FormulaC15H16N2O3
  • Average mass272.299 Da
  • Monoisotopic mass272.116089 Da
  • ChemSpider ID679087

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

2-(2,5-dimethyl-1H-pyrrol-1-yl)-5-acetamidobenzoic acid
2-(2,5-dimethylpyrrol-1-yl)-5-acetamidobenzoic acid
332898-63-2 [RN]
5-Acetamido-2-(2,5-dimethyl-1H-pyrrol-1-yl)benzoesäure [German] [ACD/IUPAC Name]
5-Acetamido-2-(2,5-dimethyl-1H-pyrrol-1-yl)benzoic acid [ACD/IUPAC Name]
Acide 5-acétamido-2-(2,5-diméthyl-1H-pyrrol-1-yl)benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 5-(acetylamino)-2-(2,5-dimethyl-1H-pyrrol-1-yl)- [ACD/Index Name]
CHEMBRDG-BB 5948197
5-(acetylamino)-2-(2,5-dimethyl-1H-pyrrol-1-yl)benzoic acid
5-(acetylamino)-2-(2,5-dimethylpyrrolyl)benzoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS347834 [DBID]
AIDS-347834 [DBID]
IFLab1_004153 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 522.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 83.8±3.0 kJ/mol
    Flash Point: 269.8±30.1 °C
    Index of Refraction: 1.597
    Molar Refractivity: 75.6±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.10
    ACD/LogD (pH 5.5): 0.12
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.72
    ACD/LogD (pH 7.4): -0.38
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 71 Å2
    Polarizability: 30.0±0.5 10-24cm3
    Surface Tension: 44.3±7.0 dyne/cm
    Molar Volume: 221.8±7.0 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) =  2.38
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  493.46  (Adapted Stein & Brown method)
        Melting Pt (deg C):  209.55  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  4.41E-010  (Modified Grain method)
        Subcooled liquid VP: 4.01E-008 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):  163.5
           log Kow used: 2.38 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  410.39 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 :   9.26E-019  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  9.664E-013 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.38  (KowWin est)
      Log Kaw used:  -16.422  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  18.802
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.1143
       Biowin2 (Non-Linear Model)     :   0.9955
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.4814  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.5310  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.5301
       Biowin6 (MITI Non-Linear Model):   0.3164
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.7665
     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):  5.35E-006 Pa (4.01E-008 mm Hg)
      Log Koa (Koawin est  ): 18.802
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.561 
           Octanol/air (Koa) model:  1.56E+006 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.953 
           Mackay model           :  0.978 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 200.8940 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
       Reaction With Nitrate Radicals May Be Important!
       Fraction sorbed to airborne particulates (phi): 0.966 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  190.7
          Log Koc:  2.280 
    
     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: 2.38 (estimated)
    
     Volatilization from Water:
        Henry LC:  9.26E-019 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.043E+015  hours   (4.347E+013 days)
        Half-Life from Model Lake : 1.138E+016  hours   (4.743E+014 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.80  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     2.70  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       2.49e-010       1.28         1000       
       Water     17.3            900          1000       
       Soil      82.6            1.8e+003     1000       
       Sediment  0.115           8.1e+003     0          
         Persistence Time: 1.6e+003 hr
    
    
    
    
                        

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