ChemSpider 2D Image | Acedoben | C9H9NO3

Acedoben

  • Molecular FormulaC9H9NO3
  • Average mass179.173 Da
  • Monoisotopic mass179.058243 Da
  • ChemSpider ID18177

More details:






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

4-(acetylamino)benzenecarboxylic acid
4-(acetylamino)benzoic acid
4-Acetamidobenzoesäure [German] [ACD/IUPAC Name]
4-Acetamidobenzoic acid [ACD/IUPAC Name]
4-acetamidobenzoic_acid
4-Acetylaminobenzoic acid
Acedoben [INN]
acedobene
acedobenum
More...

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

CHEBI:46171 [DBID]
00230_FLUKA [DBID]
133337_ALDRICH [DBID]
AI3-16506 [DBID]
AIDS008384 [DBID]
AIDS-008384 [DBID]
NCGC00090820-01 [DBID]
NCIOpen2_002351 [DBID]
NCIOpen2_002391 [DBID]
NCIOpen2_002646 [DBID]
More...
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      255-262 °C (Decomposes) SynQuest
      259-262 °C (Decomposes, Literature) Indofine [01-004]
      261 °C (Decomposes) Alfa Aesar
      256 °C Oxford University Chemical Safety Data (No longer updated) More details
      259-262 °C Merck Millipore 2522, 814572
      259 °C Jean-Claude Bradley Open Melting Point Dataset 14275
      256 °C Jean-Claude Bradley Open Melting Point Dataset 15429
      260 °C Jean-Claude Bradley Open Melting Point Dataset 17029, 27649
      261 °C (Decomposes) Alfa Aesar A12711
      270-272 °C Key Organics 8N-772
      255-262 °C (Decomposes) SynQuest 59400, 4648-1-X7
    • Experimental LogP:

      1.31 Vitas-M STL137727
  • Miscellaneous
    • Appearance:

      white or off-white powder or crystals Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Combustible. Incompatible with strongoxidizing agents. Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      26-37 Alfa Aesar A12711
      36/37/38 Alfa Aesar A12711
      Irritant SynQuest 4648-1-X7, 59400
      Minimize exposure. Oxford University Chemical Safety Data (No longer updated) More details
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A12711
  • Gas Chromatography

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

Density: 1.3±0.1 g/cm3
Boiling Point: 439.6±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 73.4±3.0 kJ/mol
Flash Point: 219.7±24.0 °C
Index of Refraction: 1.620
Molar Refractivity: 47.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.31
ACD/LogD (pH 5.5): -0.12
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.23
ACD/LogD (pH 7.4): -1.68
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 66 Å2
Polarizability: 18.8±0.5 10-24cm3
Surface Tension: 58.3±3.0 dyne/cm
Molar Volume: 135.0±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) =  0.98
    Log Kow (Exper. database match) =  1.31
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  388.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  156.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.29E-008  (Modified Grain method)
    MP  (exp database):  260 dec deg C
    Subcooled liquid VP: 1.59E-005 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):  4228
       log Kow used: 1.31 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7029.6 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 :   1.24E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.392E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.31  (exp database)
  Log Kaw used:  -11.295  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.605
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0493
   Biowin2 (Non-Linear Model)     :   0.9962
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8369  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8024  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7160
   Biowin6 (MITI Non-Linear Model):   0.7656
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0725
 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):  0.00212 Pa (1.59E-005 mm Hg)
  Log Koa (Koawin est  ): 12.605
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00142 
       Octanol/air (Koa) model:  0.989 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0486 
       Mackay model           :  0.102 
       Octanol/air (Koa) model:  0.988 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.2195 E-12 cm3/molecule-sec
      Half-Life =     2.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.591 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0752 (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: 1.31 (expkow database)

 Volatilization from Water:
    Henry LC:  1.24E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.32E+009  hours   (2.633E+008 days)
    Half-Life from Model Lake : 6.895E+010  hours   (2.873E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       5.46e-006       49.2         1000       
   Water     31.5            360          1000       
   Soil      68.5            720          1000       
   Sediment  0.0687          3.24e+003    0          
     Persistence Time: 633 hr




                    

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