ChemSpider 2D Image | 2-Acetoxy-5-[(3-carboxypropanoyl)amino]benzoic acid | C13H13NO7

2-Acetoxy-5-[(3-carboxypropanoyl)amino]benzoic acid

  • Molecular FormulaC13H13NO7
  • Average mass295.245 Da
  • Monoisotopic mass295.069214 Da
  • ChemSpider ID117741

More details:

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

2-Acetoxy-5-[(3-carboxypropanoyl)amino]benzoesäure [German] [ACD/IUPAC Name]
2-Acetoxy-5-[(3-carboxypropanoyl)amino]benzoic acid [ACD/IUPAC Name]
Acide 2-acétoxy-5-[(3-carboxypropanoyl)amino]benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 2-(acetyloxy)-5-[(3-carboxy-1-oxopropyl)amino]- [ACD/Index Name]
2-(ACETYLOXY)-5-[(3-CARBOXYPROPANOYL)AMINO]BENZOIC ACID
5-N-Succinylamino aspirin
80434-80-6 [RN]
84800-62-4 [RN]
Benzoic acid, 2-(acetyloxy)-5-((3-carboxy-1-oxopropyl)amino)-
Succinylamino aspirin

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

Density: 1.5±0.1 g/cm3
Boiling Point: 611.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 95.5±3.0 kJ/mol
Flash Point: 323.9±31.5 °C
Index of Refraction: 1.612
Molar Refractivity: 69.6±0.3 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 0.60
ACD/LogD (pH 5.5): -2.37
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.99
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 130 Å2
Polarizability: 27.6±0.5 10-24cm3
Surface Tension: 68.4±3.0 dyne/cm
Molar Volume: 200.3±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) =  -0.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  531.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.87E-011  (Modified Grain method)
    Subcooled liquid VP: 4.27E-009 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):  1.359e+004
       log Kow used: -0.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5794e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.48E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.204E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.02  (KowWin est)
  Log Kaw used:  -18.218  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.198
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2409
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0852  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2495  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9862
   Biowin6 (MITI Non-Linear Model):   0.8959
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5785
 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):  5.69E-007 Pa (4.27E-009 mm Hg)
  Log Koa (Koawin est  ): 18.198
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.27 
       Octanol/air (Koa) model:  3.87E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.1638 E-12 cm3/molecule-sec
      Half-Life =     1.493 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.917 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  15.17
      Log Koc:  1.181 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.306E+000  L/mol-sec
  Kb Half-Life at pH 8:       6.143  days   
  Kb Half-Life at pH 7:      61.430  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.02 (estimated)

 Volatilization from Water:
    Henry LC:  1.48E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.797E+016  hours   (2.832E+015 days)
    Half-Life from Model Lake : 7.415E+017  hours   (3.09E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.09e-010       35.8         1000       
   Water     38.5            360          1000       
   Soil      61.4            720          1000       
   Sediment  0.071           3.24e+003    0          
     Persistence Time: 582 hr

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