ChemSpider 2D Image | MFCD28137409 | C13C6H7NO2

MFCD28137409

  • Molecular FormulaC13C6H7NO2
  • Average mass143.092 Da
  • Monoisotopic mass143.067810 Da
  • ChemSpider ID8782217
  • Non-standard isotope - Non-standard isotope


More details:






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

4-Amino(13C6)benzoesäure [German] [ACD/IUPAC Name]
4-Amino(13C6)benzoic acid [ACD/IUPAC Name]
4-Aminobenzoic acid-(phenyl-13C6)
Acide 4-amino(13C6)benzoïque [French] [ACD/IUPAC Name]
Benzoic-1,2,3,4,5,6-13C6 acid, 4-amino- [ACD/Index Name]
MFCD28137409
161406-19-5 [RN]
4-Aminobenzoic acid [ACD/IUPAC Name] [Wiki]
4-aminobenzoic acid-13c6

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

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.637
    Molar Refractivity: 37.4±0.3 cm3
    #H bond acceptors:
    #H bond donors:
    #Freely Rotating Bonds:
    #Rule of 5 Violations:
    ACD/LogP:
    ACD/LogD (pH 5.5):
    ACD/BCF (pH 5.5):
    ACD/KOC (pH 5.5):
    ACD/LogD (pH 7.4):
    ACD/BCF (pH 7.4):
    ACD/KOC (pH 7.4):
    Polar Surface Area:
    Polarizability: 14.8±0.5 10-24cm3
    Surface Tension: 64.3±3.0 dyne/cm
    Molar Volume: 104.2±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) =  0.96
        Log Kow (Exper. database match) =  0.83
           Exper. Ref:  Hansch,C et al. (1995)
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  307.70  (Adapted Stein & Brown method)
        Melting Pt (deg C):  94.08  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.52E-005  (Modified Grain method)
        MP  (exp database):  188.5 deg C
        Subcooled liquid VP: 0.0013 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):  1.683e+004
           log Kow used: 0.83 (expkow database)
           no-melting pt equation used
         Water Sol (Exper. database match) =  6110 mg/L (30 deg C)
            Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  5539.5 mg/L
        Wat Sol (Exper. database match) =  6110.00
           Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aromatic Amines-acid
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   3.83E-011  atm-m3/mole
       Group Method:   1.86E-011  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  2.702E-010 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  0.83  (exp database)
      Log Kaw used:  -8.805  (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)         :   0.6254
       Biowin2 (Non-Linear Model)     :   0.8287
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.8490  (weeks       )
       Biowin4 (Primary Survey Model) :   3.5492  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.5563
       Biowin6 (MITI Non-Linear Model):   0.5660
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.4421
     Ready Biodegradability Prediction:   YES
    
    Hydrocarbon Biodegradation (BioHCwin v1.01):
        Structure incompatible with current estimation method!
    
     Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
      Vapor pressure (liquid/subcooled):  0.173 Pa (0.0013 mm Hg)
      Log Koa (Koawin est  ): 9.635
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.73E-005 
           Octanol/air (Koa) model:  0.00106 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.000625 
           Mackay model           :  0.00138 
           Octanol/air (Koa) model:  0.0781 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  40.3784 E-12 cm3/molecule-sec
          Half-Life =     0.265 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     3.179 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.001 (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: 0.83 (expkow database)
    
     Volatilization from Water:
        Henry LC:  1.86E-011 atm-m3/mole  (estimated by Group SAR Method)
        Half-Life from Model River: 3.686E+007  hours   (1.536E+006 days)
        Half-Life from Model Lake : 4.021E+008  hours   (1.676E+007 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.87  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.78  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       0.000425        6.36         1000       
       Water     35.8            360          1000       
       Soil      64.1            720          1000       
       Sediment  0.0697          3.24e+003    0          
         Persistence Time: 600 hr
    
    
    
    
                        

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