ChemSpider 2D Image | N,N-Diethyl-4-hydroxybenzamide | C11H15NO2

N,N-Diethyl-4-hydroxybenzamide

  • Molecular FormulaC11H15NO2
  • Average mass193.242 Da
  • Monoisotopic mass193.110275 Da
  • ChemSpider ID440205

More details:






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

Benzamide, N,N-diethyl-4-hydroxy- [ACD/Index Name]
Benzamide, N,N-diethyl-p-hydroxy-
N,N-Diethyl-4-hydroxybenzamid [German] [ACD/IUPAC Name]
N,N-Diethyl-4-hydroxybenzamide [ACD/IUPAC Name]
N,N-Diéthyl-4-hydroxybenzamide [French] [ACD/IUPAC Name]
79119-31-6 [RN]
MFCD01120247

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

AIDS166659 [DBID]
AIDS-166659 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 363.4±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 63.3±3.0 kJ/mol
Flash Point: 173.6±23.2 °C
Index of Refraction: 1.546
Molar Refractivity: 55.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.13
ACD/LogD (pH 5.5): 1.71
ACD/BCF (pH 5.5): 11.75
ACD/KOC (pH 5.5): 202.90
ACD/LogD (pH 7.4): 1.67
ACD/BCF (pH 7.4): 10.67
ACD/KOC (pH 7.4): 184.36
Polar Surface Area: 41 Å2
Polarizability: 22.1±0.5 10-24cm3
Surface Tension: 43.5±3.0 dyne/cm
Molar Volume: 176.2±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) =  1.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  334.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  109.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.28E-005  (Modified Grain method)
    Subcooled liquid VP: 8.69E-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):  1.601e+004
       log Kow used: 1.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16706 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.96E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.033E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.23  (KowWin est)
  Log Kaw used:  -10.096  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.326
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9815
   Biowin2 (Non-Linear Model)     :   0.9795
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7743  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8140  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4606
   Biowin6 (MITI Non-Linear Model):   0.4254
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1400
 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):  0.0116 Pa (8.69E-005 mm Hg)
  Log Koa (Koawin est  ): 11.326
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000259 
       Octanol/air (Koa) model:  0.052 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00927 
       Mackay model           :  0.0203 
       Octanol/air (Koa) model:  0.806 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.5142 E-12 cm3/molecule-sec
      Half-Life =     0.200 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.398 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0148 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  536.6
      Log Koc:  2.730 

 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 = 0.247 (BCF = 1.768)
       log Kow used: 1.23 (estimated)

 Volatilization from Water:
    Henry LC:  1.96E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.153E+008  hours   (1.73E+007 days)
    Half-Life from Model Lake :  4.53E+009  hours   (1.888E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       4.32e-005       4.8          1000       
   Water     32.4            360          1000       
   Soil      67.5            720          1000       
   Sediment  0.0688          3.24e+003    0          
     Persistence Time: 626 hr




                    

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