ChemSpider 2D Image | N-(3-Hydroxyphenyl)benzamide | C13H11NO2

N-(3-Hydroxyphenyl)benzamide

  • Molecular FormulaC13H11NO2
  • Average mass213.232 Da
  • Monoisotopic mass213.078979 Da
  • ChemSpider ID730399

More details:

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

3743-28-0 [RN]
Benzamide, N-(3-hydroxyphenyl)- [ACD/Index Name]
N-(3-Hydroxyphenyl)benzamid [German] [ACD/IUPAC Name]
N-(3-Hydroxyphenyl)benzamide [ACD/IUPAC Name]
N-(3-Hydroxyphényl)benzamide [French] [ACD/IUPAC Name]
[3743-28-0] [RN]
27559-45-1 [RN]
3-Hydroxybenzanilide
3-Hydroxy-N-phenylbenzamide [ACD/IUPAC Name]
MFCD00060320 [MDL number]
More...

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

AN-652/40153157 [DBID]
MFCD00068823 [DBID]
MLS000061613 [DBID]
SDCCGMLS-0007895.P002 [DBID]
SMR000069943 [DBID]
ZINC00362991 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 300.1±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.2±3.0 kJ/mol
Flash Point: 135.3±23.2 °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: 2.27
ACD/LogD (pH 5.5): 2.15
ACD/BCF (pH 5.5): 25.50
ACD/KOC (pH 5.5): 353.50
ACD/LogD (pH 7.4): 2.15
ACD/BCF (pH 7.4): 25.36
ACD/KOC (pH 7.4): 351.62
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) =  1.87

 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):  2.45E-008  (Modified Grain method)
    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):  947.6
       log Kow used: 1.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1184.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.27E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.254E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.87  (KowWin est)
  Log Kaw used:  -11.285  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.155
      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  ): 13.155
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0289 
       Octanol/air (Koa) model:  3.51 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.511 
       Mackay model           :  0.698 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.1400 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.641 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    :  588
      Log Koc:  2.769 

 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 = 0.739 (BCF = 5.481)
       log Kow used: 1.87 (estimated)

 Volatilization from Water:
    Henry LC:  1.27E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.732E+009  hours   (2.805E+008 days)
    Half-Life from Model Lake : 7.344E+010  hours   (3.06E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.14  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.05  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       5.83e-006       1.28         1000       
   Water     24.3            360          1000       
   Soil      75.6            720          1000       
   Sediment  0.0753          3.24e+003    0          
     Persistence Time: 695 hr

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