ChemSpider 2D Image | N-Ethyl-2-hydroxybenzamide | C9H11NO2

N-Ethyl-2-hydroxybenzamide

  • Molecular FormulaC9H11NO2
  • Average mass165.189 Da
  • Monoisotopic mass165.078979 Da
  • ChemSpider ID70724

More details:

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

4611-42-1 [RN]
Benzamide, N-ethyl-2-hydroxy- [ACD/Index Name]
N-Ethyl-2-hydroxybenzamid [German] [ACD/IUPAC Name]
N-Ethyl-2-hydroxybenzamide [ACD/IUPAC Name]
N-Éthyl-2-hydroxybenzamide [French] [ACD/IUPAC Name]
4-10-00-00170 [Beilstein]
AC1Q5FND
Benzamide, N-ethyl-2-hydroxy- (9CI)
ethylsalicylamide
MFCD01684552 [MDL number]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 2829309 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 343.6±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 61.1±3.0 kJ/mol
    Flash Point: 161.6±23.2 °C
    Index of Refraction: 1.554
    Molar Refractivity: 46.4±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.73
    ACD/LogD (pH 5.5): 1.61
    ACD/BCF (pH 5.5): 9.82
    ACD/KOC (pH 5.5): 178.48
    ACD/LogD (pH 7.4): 1.58
    ACD/BCF (pH 7.4): 9.11
    ACD/KOC (pH 7.4): 165.61
    Polar Surface Area: 49 Å2
    Polarizability: 18.4±0.5 10-24cm3
    Surface Tension: 45.2±3.0 dyne/cm
    Molar Volume: 144.7±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) =  1.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  352.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  127.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.88E-006  (Modified Grain method)
    Subcooled liquid VP: 3.06E-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):  4901
       log Kow used: 1.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5291e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.45E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.277E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.99  (KowWin est)
  Log Kaw used:  -7.462  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.452
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9949
   Biowin2 (Non-Linear Model)     :   0.9861
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8363  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8545  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4942
   Biowin6 (MITI Non-Linear Model):   0.5151
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0864
 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):  0.00408 Pa (3.06E-005 mm Hg)
  Log Koa (Koawin est  ): 9.452
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000735 
       Octanol/air (Koa) model:  0.000695 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0259 
       Mackay model           :  0.0556 
       Octanol/air (Koa) model:  0.0527 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.0175 E-12 cm3/molecule-sec
      Half-Life =     0.267 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.207 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0407 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  228.2
      Log Koc:  2.358 

 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 = 0.834 (BCF = 6.82)
       log Kow used: 1.99 (estimated)

 Volatilization from Water:
    Henry LC:  8.45E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.905E+005  hours   (3.711E+004 days)
    Half-Life from Model Lake : 9.715E+006  hours   (4.048E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.24  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.14  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       0.0163          6.42         1000       
   Water     23.1            360          1000       
   Soil      76.8            720          1000       
   Sediment  0.0807          3.24e+003    0          
     Persistence Time: 697 hr

    Click to predict properties on the Chemicalize site


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