ChemSpider 2D Image | 4-Acetamidosalicylic Acid | C9H9NO4

4-Acetamidosalicylic Acid

  • Molecular FormulaC9H9NO4
  • Average mass195.172 Da
  • Monoisotopic mass195.053162 Da
  • ChemSpider ID58955

More details:

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

200-069-9 [EINECS]
4-Acetamido-2-hydroxybenzoesäure [German] [ACD/IUPAC Name]
4-Acetamido-2-hydroxybenzoic acid [ACD/IUPAC Name]
4-Acetamidosalicylic Acid
50-86-2 [RN]
Acide 4-acétamido-2-hydroxybenzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-(acetylamino)-2-hydroxy- [ACD/Index Name]
2-HYDROXY-4-ACETYLAMINOBENZOIC ACID
2-HYDROXY-4-ACETYLAMINOBENZOICACID
4-(acetylamino)-2-hydroxybenzoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CHEBI:63816 [DBID]
I7C1010RKE [DBID]
395899 [DBID]
AIDS020080 [DBID]
AIDS-020080 [DBID]
BRN 0395899 [DBID]
NSC 54182 [DBID]
NSC54182 [DBID]
UNII:I7C1010RKE [DBID]
UNII-I7C1010RKE [DBID]
More...

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

Density: 1.5±0.1 g/cm3
Boiling Point: 470.6±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 77.2±3.0 kJ/mol
Flash Point: 238.4±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: 1.86
ACD/LogD (pH 5.5): -1.14
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.37
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
    Log Kow (Exper. database match) =  1.62
       Exper. Ref:  Laznicek,M et al. (1987)

 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):  1915
       log Kow used: 1.62 (expkow database)
       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]:  1.515E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.62  (exp database)
  Log Kaw used:  -12.176  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.796
      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  ): 13.796
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0529 
       Octanol/air (Koa) model:  15.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.657 
       Mackay model           :  0.809 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  79.3435 E-12 cm3/molecule-sec
      Half-Life =     0.135 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.618 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: 1.62 (expkow database)

 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:               2.01  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.92  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       1.17e-006       3.24         1000       
   Water     27.5            360          1000       
   Soil      72.4            720          1000       
   Sediment  0.0702          3.24e+003    0          
     Persistence Time: 666 hr

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