ChemSpider 2D Image | N-[2-(Diethylamino)ethyl]-4-[(1-naphthylcarbamoyl)amino]benzamide | C24H28N4O2

N-[2-(Diethylamino)ethyl]-4-[(1-naphthylcarbamoyl)amino]benzamide

  • Molecular FormulaC24H28N4O2
  • Average mass404.505 Da
  • Monoisotopic mass404.221222 Da
  • ChemSpider ID1848547

More details:

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

Benzamide, N-[2-(diethylamino)ethyl]-4-[[(1-naphthalenylamino)carbonyl]amino]- [ACD/Index Name]
N-[2-(Diethylamino)ethyl]-4-[(1-naphthylcarbamoyl)amino]benzamid [German] [ACD/IUPAC Name]
N-[2-(Diethylamino)ethyl]-4-[(1-naphthylcarbamoyl)amino]benzamide [ACD/IUPAC Name]
N-[2-(Diéthylamino)éthyl]-4-[(1-naphtylcarbamoyl)amino]benzamide [French] [ACD/IUPAC Name]
N-[2-(diethylamino)ethyl]{4-[(naphthylamino)carbonylamino]phenyl}carboxamide
N-[2-(DIETHYLAMINO)ETHYL]-4-{[(NAPHTHALEN-1-YL)CARBAMOYL]AMINO}BENZAMIDE

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

Density: 1.2±0.1 g/cm3
Boiling Point: 541.8±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.0±3.0 kJ/mol
Flash Point: 281.5±25.9 °C
Index of Refraction: 1.661
Molar Refractivity: 123.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.29
ACD/LogD (pH 5.5): 0.90
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.96
ACD/LogD (pH 7.4): 1.82
ACD/BCF (pH 7.4): 4.41
ACD/KOC (pH 7.4): 24.98
Polar Surface Area: 73 Å2
Polarizability: 48.9±0.5 10-24cm3
Surface Tension: 54.3±3.0 dyne/cm
Molar Volume: 334.1±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) =  4.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  638.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  277.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.22E-014  (Modified Grain method)
    Subcooled liquid VP: 7.37E-012 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):  1.029
       log Kow used: 4.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.13443 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Neutral Organics
       Ureas(substituted)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.14E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.311E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.03  (KowWin est)
  Log Kaw used:  -18.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.362
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5599
   Biowin2 (Non-Linear Model)     :   0.0939
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9962  (months      )
   Biowin4 (Primary Survey Model) :   3.1815  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1606
   Biowin6 (MITI Non-Linear Model):   0.0024
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9116
 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):  9.83E-010 Pa (7.37E-012 mm Hg)
  Log Koa (Koawin est  ): 22.362
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.05E+003 
       Octanol/air (Koa) model:  5.65E+009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 343.4878 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.420 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.792E+004
      Log Koc:  4.991 

 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 = 2.407 (BCF = 255.1)
       log Kow used: 4.03 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.033E+017  hours   (4.304E+015 days)
    Half-Life from Model Lake : 1.127E+018  hours   (4.695E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              31.45  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    31.12  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       1.26e-008       0.747        1000       
   Water     8.45            1.44e+003    1000       
   Soil      88.8            2.88e+003    1000       
   Sediment  2.73            1.3e+004     0          
     Persistence Time: 2.93e+003 hr

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