ChemSpider 2D Image | 3-(Benzoylamino)-2-hydroxybenzoic acid | C14H11NO4

3-(Benzoylamino)-2-hydroxybenzoic acid

  • Molecular FormulaC14H11NO4
  • Average mass257.241 Da
  • Monoisotopic mass257.068817 Da
  • ChemSpider ID1242665

More details:






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

3-(Benzoylamino)-2-hydroxybenzoesäure [German] [ACD/IUPAC Name]
3-(Benzoylamino)-2-hydroxybenzoic acid [ACD/IUPAC Name]
Acide 3-(benzoylamino)-2-hydroxybenzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 3-(benzoylamino)-2-hydroxy- [ACD/Index Name]
1LR
2-hydroxy-3-(phenylcarbonylamino)benzoic acid
2-hydroxy-3-[(phenylcarbonyl)amino]benzoic acid
3-(BENZOYLAMINO)-2-HYDROXY-BENZOIC ACID
3-benzamido-2-hydroxybenzoic acid
3-Benzoylamino-2-hydroxy-benzoic acid
More...

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

A3704/0157032 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 357.0±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 63.6±3.0 kJ/mol
Flash Point: 169.7±26.5 °C
Index of Refraction: 1.705
Molar Refractivity: 69.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.55
ACD/LogD (pH 5.5): 0.50
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.94
ACD/LogD (pH 7.4): 0.35
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.35
Polar Surface Area: 87 Å2
Polarizability: 27.6±0.5 10-24cm3
Surface Tension: 73.0±3.0 dyne/cm
Molar Volume: 179.3±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) =  3.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  495.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.97E-011  (Modified Grain method)
    Subcooled liquid VP: 4.66E-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):  36.03
       log Kow used: 3.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  77.158 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 :   3.22E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.669E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.25  (KowWin est)
  Log Kaw used:  -12.881  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.131
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2560
   Biowin2 (Non-Linear Model)     :   0.9992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7427  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7344  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5804
   Biowin6 (MITI Non-Linear Model):   0.4699
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0692
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  6.21E-007 Pa (4.66E-009 mm Hg)
  Log Koa (Koawin est  ): 16.131
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.83 
       Octanol/air (Koa) model:  3.32E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.8928 E-12 cm3/molecule-sec
      Half-Life =     1.203 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.433 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  53.67
      Log Koc:  1.730 

 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: 3.25 (estimated)

 Volatilization from Water:
    Henry LC:  3.22E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.916E+011  hours   (1.215E+010 days)
    Half-Life from Model Lake : 3.181E+012  hours   (1.326E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               8.47  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.33  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       6.42e-006       28.9         1000       
   Water     12.1            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  0.487           8.1e+003     0          
     Persistence Time: 1.81e+003 hr




                    

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