ChemSpider 2D Image | N-Acetyl-5-aminosalicylic acid | C9H9NO4

N-Acetyl-5-aminosalicylic acid

  • Molecular FormulaC9H9NO4
  • Average mass195.172 Da
  • Monoisotopic mass195.053162 Da
  • ChemSpider ID58958

More details:

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

N-Acetyl-5-aminosalicylic acid
200-107-4 [EINECS]
5-(acetylamino)-2-hydroxybenzoic acid
5-(acetylamino)-2-hydroxy-benzoic acid
51-59-2 [RN]
5-Acetamido-2-hydroxybenzoesäure [German] [ACD/IUPAC Name]
5-Acetamido-2-hydroxybenzoic acid [ACD/IUPAC Name]
5-acetamidosalicylic acid
9H126Z3PF5
Acetylmesalazine
More...

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

NSC 54183 [DBID]
BAS 00447663 [DBID]
Maybridge3_003266 [DBID]
NSC54183 [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: 480.2±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.4±3.0 kJ/mol
    Flash Point: 244.2±27.3 °C
    Index of Refraction: 1.661
    Molar Refractivity: 49.3±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.48
    ACD/LogD (pH 5.5): -1.34
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.52
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 87 Å2
    Polarizability: 19.6±0.5 10-24cm3
    Surface Tension: 71.5±3.0 dyne/cm
    Molar Volume: 133.5±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) =  1.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  423.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.13E-008  (Modified Grain method)
    Subcooled liquid VP: 4.25E-007 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):  6474
       log Kow used: 1.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16499 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols-acid
       Salicylic Acid-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.63E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.483E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.00  (KowWin est)
  Log Kaw used:  -12.176  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.176
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1574
   Biowin2 (Non-Linear Model)     :   0.9981
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8579  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8190  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7244
   Biowin6 (MITI Non-Linear Model):   0.7484
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2486
 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):  5.67E-005 Pa (4.25E-007 mm Hg)
  Log Koa (Koawin est  ): 13.176
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0529 
       Octanol/air (Koa) model:  3.68 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.657 
       Mackay model           :  0.809 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.2174 E-12 cm3/molecule-sec
      Half-Life =     1.482 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.784 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.733 (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: 1.00 (estimated)

 Volatilization from Water:
    Henry LC:  1.63E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.018E+010  hours   (2.091E+009 days)
    Half-Life from Model Lake : 5.474E+011  hours   (2.281E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       1.28e-006       35.6         1000       
   Water     34.6            360          1000       
   Soil      65.3            720          1000       
   Sediment  0.0693          3.24e+003    0          
     Persistence Time: 610 hr

    Click to predict properties on the Chemicalize site


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