ChemSpider 2D Image | N-[4-(Diethylamino)-2-methylphenyl]-4-ethylbenzamide | C20H26N2O

N-[4-(Diethylamino)-2-methylphenyl]-4-ethylbenzamide

  • Molecular FormulaC20H26N2O
  • Average mass310.433 Da
  • Monoisotopic mass310.204498 Da
  • ChemSpider ID832631

More details:

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

Benzamide, N-[4-(diethylamino)-2-methylphenyl]-4-ethyl- [ACD/Index Name]
N-[4-(Diethylamino)-2-methylphenyl]-4-ethylbenzamid [German] [ACD/IUPAC Name]
N-[4-(Diethylamino)-2-methylphenyl]-4-ethylbenzamide [ACD/IUPAC Name]
N-[4-(Diéthylamino)-2-méthylphényl]-4-éthylbenzamide [French] [ACD/IUPAC Name]
708241-41-2 [RN]
AC1LIPD8
AGN-PC-0JYKYI
AKOS000459386
BJIADLNXTJCMLF-UHFFFAOYSA-N
HMS1595L03
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AO-548/42736439 [DBID]
ZINC00568399 [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: 402.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.4±3.0 kJ/mol
    Flash Point: 197.4±28.7 °C
    Index of Refraction: 1.601
    Molar Refractivity: 98.8±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.27
    ACD/LogD (pH 5.5): 3.68
    ACD/BCF (pH 5.5): 189.73
    ACD/KOC (pH 5.5): 677.04
    ACD/LogD (pH 7.4): 4.80
    ACD/BCF (pH 7.4): 2524.57
    ACD/KOC (pH 7.4): 9008.82
    Polar Surface Area: 32 Å2
    Polarizability: 39.2±0.5 10-24cm3
    Surface Tension: 44.0±3.0 dyne/cm
    Molar Volume: 288.4±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) =  4.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  470.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.16E-009  (Modified Grain method)
    Subcooled liquid VP: 1.47E-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):  0.7223
       log Kow used: 4.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.056692 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.53E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.222E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.88  (KowWin est)
  Log Kaw used:  -8.646  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.526
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7140
   Biowin2 (Non-Linear Model)     :   0.5555
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0544  (months      )
   Biowin4 (Primary Survey Model) :   3.1802  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0263
   Biowin6 (MITI Non-Linear Model):   0.0116
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1550
 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):  1.96E-005 Pa (1.47E-007 mm Hg)
  Log Koa (Koawin est  ): 13.526
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.153 
       Octanol/air (Koa) model:  8.24 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.847 
       Mackay model           :  0.924 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 218.9442 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.586 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.886 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.955E+004
      Log Koc:  4.291 

 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 = 3.059 (BCF = 1146)
       log Kow used: 4.88 (estimated)

 Volatilization from Water:
    Henry LC:  5.53E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.865E+007  hours   (7.773E+005 days)
    Half-Life from Model Lake : 2.035E+008  hours   (8.479E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              73.54  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    72.89  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       0.00185         1.17         1000       
   Water     6.82            1.44e+003    1000       
   Soil      77.2            2.88e+003    1000       
   Sediment  16              1.3e+004     0          
     Persistence Time: 3.23e+003 hr

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