ChemSpider 2D Image | N-Cyclohexyl-2-{[(2-naphthyloxy)acetyl]amino}benzamide | C25H26N2O3

N-Cyclohexyl-2-{[(2-naphthyloxy)acetyl]amino}benzamide

  • Molecular FormulaC25H26N2O3
  • Average mass402.486 Da
  • Monoisotopic mass402.194336 Da
  • ChemSpider ID1405027

More details:

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

Benzamide, N-cyclohexyl-2-[[2-(2-naphthalenyloxy)acetyl]amino]- [ACD/Index Name]
N-Cyclohexyl-2-{[(2-naphthyloxy)acetyl]amino}benzamid [German] [ACD/IUPAC Name]
N-Cyclohexyl-2-{[(2-naphthyloxy)acetyl]amino}benzamide [ACD/IUPAC Name]
N-Cyclohexyl-2-{[2-(2-naphtyloxy)acétyl]amino}benzamide [French] [ACD/IUPAC Name]
791793-83-4 [RN]
AC1LX2M0
AGN-PC-0K964J
AKOS000498372
ARONIS008959
benzamide, N-cyclohexyl-2-[[(2-naphthalenyloxy)acetyl]amino]-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/42613170 [DBID]
ZINC02136970 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 686.2±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 100.6±3.0 kJ/mol
    Flash Point: 368.8±27.3 °C
    Index of Refraction: 1.641
    Molar Refractivity: 117.9±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.78
    ACD/LogD (pH 5.5): 4.71
    ACD/BCF (pH 5.5): 2248.00
    ACD/KOC (pH 5.5): 8725.94
    ACD/LogD (pH 7.4): 4.71
    ACD/BCF (pH 7.4): 2247.99
    ACD/KOC (pH 7.4): 8725.91
    Polar Surface Area: 67 Å2
    Polarizability: 46.7±0.5 10-24cm3
    Surface Tension: 56.8±5.0 dyne/cm
    Molar Volume: 326.7±5.0 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) =  6.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  655.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  285.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.31E-015  (Modified Grain method)
    Subcooled liquid VP: 2.53E-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):  0.01809
       log Kow used: 6.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.20479 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.80E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.690E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.10  (KowWin est)
  Log Kaw used:  -11.707  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.807
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1081
   Biowin2 (Non-Linear Model)     :   0.9928
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1432  (months      )
   Biowin4 (Primary Survey Model) :   3.7550  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2141
   Biowin6 (MITI Non-Linear Model):   0.0393
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7060
 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):  3.37E-010 Pa (2.53E-012 mm Hg)
  Log Koa (Koawin est  ): 17.807
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.89E+003 
       Octanol/air (Koa) model:  1.57E+005 
   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 = 240.1907 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.534 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    :  1.511E+004
      Log Koc:  4.179 

 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 = 4.000 (BCF = 1.001e+004)
       log Kow used: 6.10 (estimated)

 Volatilization from Water:
    Henry LC:  4.8E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.447E+010  hours   (1.02E+009 days)
    Half-Life from Model Lake :  2.67E+011  hours   (1.112E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              92.54  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.77  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       0.0108          1.07         1000       
   Water     2.64            1.44e+003    1000       
   Soil      37.9            2.88e+003    1000       
   Sediment  59.4            1.3e+004     0          
     Persistence Time: 4.08e+003 hr

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