ChemSpider 2D Image | 4-(Decanoylamino)-N-(2-naphthyl)benzamide | C27H32N2O2

4-(Decanoylamino)-N-(2-naphthyl)benzamide

  • Molecular FormulaC27H32N2O2
  • Average mass416.555 Da
  • Monoisotopic mass416.246368 Da
  • ChemSpider ID3286852

More details:

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

4-(Decanoylamino)-N-(2-naphthyl)benzamid [German] [ACD/IUPAC Name]
4-(Decanoylamino)-N-(2-naphthyl)benzamide [ACD/IUPAC Name]
4-(Decanoylamino)-N-(2-naphtyl)benzamide [French] [ACD/IUPAC Name]
Benzamide, N-2-naphthalenyl-4-[(1-oxodecyl)amino]- [ACD/Index Name]
4-(decanoylamino)-N-(naphthalen-2-yl)benzamide
4-DECANAMIDO-N-(NAPHTHALEN-2-YL)BENZAMIDE
N-[4-(N-(2-naphthyl)carbamoyl)phenyl]decanamide

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

A0351/0016193 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 574.0±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.0±3.0 kJ/mol
Flash Point: 156.0±25.5 °C
Index of Refraction: 1.625
Molar Refractivity: 130.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 7.40
ACD/LogD (pH 5.5): 7.71
ACD/BCF (pH 5.5): 424472.06
ACD/KOC (pH 5.5): 371523.97
ACD/LogD (pH 7.4): 7.71
ACD/BCF (pH 7.4): 424472.06
ACD/KOC (pH 7.4): 371523.97
Polar Surface Area: 58 Å2
Polarizability: 51.5±0.5 10-24cm3
Surface Tension: 49.1±3.0 dyne/cm
Molar Volume: 367.6±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) =  6.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  661.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  288.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.12E-015  (Modified Grain method)
    Subcooled liquid VP: 1.76E-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):  0.003025
       log Kow used: 6.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.7486e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.09E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.841E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.91  (KowWin est)
  Log Kaw used:  -10.068  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.978
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0780
   Biowin2 (Non-Linear Model)     :   0.9869
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4685  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9267  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2122
   Biowin6 (MITI Non-Linear Model):   0.0497
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5388
 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):  2.35E-010 Pa (1.76E-012 mm Hg)
  Log Koa (Koawin est  ): 16.978
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.28E+004 
       Octanol/air (Koa) model:  2.33E+004 
   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 = 162.5900 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.789 Hrs
   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    :  7.795E+005
      Log Koc:  5.892 

 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 = 3.122 (BCF = 1324)
       log Kow used: 6.91 (estimated)

 Volatilization from Water:
    Henry LC:  2.09E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.718E+008  hours   (2.382E+007 days)
    Half-Life from Model Lake : 6.237E+009  hours   (2.599E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.80  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.02  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       0.0228          1.58         1000       
   Water     2.18            900          1000       
   Soil      30.1            1.8e+003     1000       
   Sediment  67.7            8.1e+003     0          
     Persistence Time: 3.05e+003 hr

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