ChemSpider 2D Image | Salicylanilide | C13H11NO2


  • Molecular FormulaC13H11NO2
  • Average mass213.232 Da
  • Monoisotopic mass213.078979 Da
  • ChemSpider ID6610

More details:

Featured data source

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

2-Hydroxy-N-phenylbenzamid [German] [ACD/IUPAC Name]
2-Hydroxy-N-phenylbenzamide [ACD/IUPAC Name]
2-Hydroxy-N-phénylbenzamide [French] [ACD/IUPAC Name]
Benzamide, 2-hydroxy-N-phenyl- [ACD/Index Name]
Salicylanilide [Wiki]
201-727-8 [EINECS]

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

84245_FLUKA [DBID]
AI3-08114 [DBID]
AIDS020068 [DBID]
AIDS-020068 [DBID]
BIM-0016643.P001 [DBID]
BRN 1108135 [DBID]
Caswell No. 730 [DBID]
CBMicro_016731 [DBID]
DivK1c_007031 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 294.3±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 55.5±3.0 kJ/mol
Flash Point: 131.8±22.6 °C
Index of Refraction: 1.676
Molar Refractivity: 62.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.27
ACD/LogD (pH 5.5): 3.41
ACD/BCF (pH 5.5): 228.15
ACD/KOC (pH 5.5): 1690.99
ACD/LogD (pH 7.4): 3.12
ACD/BCF (pH 7.4): 118.21
ACD/KOC (pH 7.4): 876.14
Polar Surface Area: 49 Å2
Polarizability: 24.9±0.5 10-24cm3
Surface Tension: 58.9±3.0 dyne/cm
Molar Volume: 166.7±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) =  3.30
    Log Kow (Exper. database match) =  3.27
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  413.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.88E-008  (Modified Grain method)
    MP  (exp database):  136.5 deg C
    Subcooled liquid VP: 7.79E-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):  229
       log Kow used: 3.27 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  55 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1184.4 mg/L
    Wat Sol (Exper. database match) =  55.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.60E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.204E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.27  (exp database)
  Log Kaw used:  -8.184  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.454
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1001
   Biowin2 (Non-Linear Model)     :   0.9954
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7521  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7901  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3426
   Biowin6 (MITI Non-Linear Model):   0.2360
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2918
 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):  0.000104 Pa (7.79E-007 mm Hg)
  Log Koa (Koawin est  ): 11.454
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0289 
       Octanol/air (Koa) model:  0.0698 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.511 
       Mackay model           :  0.698 
       Octanol/air (Koa) model:  0.848 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.9374 E-12 cm3/molecule-sec
      Half-Life =     0.249 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.989 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.604 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  600.3
      Log Koc:  2.778 

 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 = 1.818 (BCF = 65.75)
       log Kow used: 3.27 (expkow database)

 Volatilization from Water:
    Henry LC:  1.6E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.344E+006  hours   (2.226E+005 days)
    Half-Life from Model Lake : 5.829E+007  hours   (2.429E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               8.76  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.62  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       0.00432         5.98         1000       
   Water     16.5            360          1000       
   Soil      83.1            720          1000       
   Sediment  0.462           3.24e+003    0          
     Persistence Time: 777 hr


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