ChemSpider 2D Image | 2-(Benzoylamino)-N-[1-(cycloheptylamino)-1-oxo-2-propanyl]benzamide | C24H29N3O3

2-(Benzoylamino)-N-[1-(cycloheptylamino)-1-oxo-2-propanyl]benzamide

  • Molecular FormulaC24H29N3O3
  • Average mass407.505 Da
  • Monoisotopic mass407.220886 Da
  • ChemSpider ID2651607

More details:

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

2-(Benzoylamino)-N-[1-(cycloheptylamino)-1-oxo-2-propanyl]benzamid [German] [ACD/IUPAC Name]
2-(Benzoylamino)-N-[1-(cycloheptylamino)-1-oxo-2-propanyl]benzamide [ACD/IUPAC Name]
2-(Benzoylamino)-N-[1-(cycloheptylamino)-1-oxo-2-propanyl]benzamide [French] [ACD/IUPAC Name]
2-(Benzoylamino)-N-[1-(cycloheptylamino)-1-oxopropan-2-yl]benzamide
Benzamide, 2-(benzoylamino)-N-[2-(cycloheptylamino)-1-methyl-2-oxoethyl]- [ACD/Index Name]
2-(BENZOYLAMINO)-N-[2-(CYCLOHEPTYLAMINO)-1-METHYL-2-OXOETHYL]-BENZAMIDE
2-Benzamido-N-(1-(cycloheptylamino)-1-oxopropan-2-yl)benzamide
2-benzamido-N-[1-(cycloheptylamino)-1-oxopropan-2-yl]benzamide
485753-19-3 [RN]
Benzamide, 2-(benzoylamino)-N-[2-(cycloheptylamino)-1-methyl-2-oxoethyl]- (9CI)
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 593.8±43.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.5±3.0 kJ/mol
    Flash Point: 177.2±28.3 °C
    Index of Refraction: 1.597
    Molar Refractivity: 116.2±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.54
    ACD/LogD (pH 5.5): 3.57
    ACD/BCF (pH 5.5): 306.16
    ACD/KOC (pH 5.5): 2094.34
    ACD/LogD (pH 7.4): 3.57
    ACD/BCF (pH 7.4): 306.16
    ACD/KOC (pH 7.4): 2094.32
    Polar Surface Area: 87 Å2
    Polarizability: 46.1±0.5 10-24cm3
    Surface Tension: 53.6±5.0 dyne/cm
    Molar Volume: 341.2±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) =  4.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  697.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  305.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.4E-016  (Modified Grain method)
    Subcooled liquid VP: 1.91E-013 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):  0.741
       log Kow used: 4.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  36.968 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.72E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.013E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.18  (KowWin est)
  Log Kaw used:  -14.818  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.998
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3121
   Biowin2 (Non-Linear Model)     :   0.9992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1580  (months      )
   Biowin4 (Primary Survey Model) :   3.8810  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0342
   Biowin6 (MITI Non-Linear Model):   0.0135
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4343
 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):  2.55E-011 Pa (1.91E-013 mm Hg)
  Log Koa (Koawin est  ): 18.998
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.18E+005 
       Octanol/air (Koa) model:  2.44E+006 
   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 =  51.1040 E-12 cm3/molecule-sec
      Half-Life =     0.209 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.512 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    :  2637
      Log Koc:  3.421 

 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 = 2.519 (BCF = 330)
       log Kow used: 4.18 (estimated)

 Volatilization from Water:
    Henry LC:  3.72E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.177E+013  hours   (1.324E+012 days)
    Half-Life from Model Lake : 3.466E+014  hours   (1.444E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              38.89  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    38.50  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       0.00183         5.02         1000       
   Water     8.31            1.44e+003    1000       
   Soil      87.8            2.88e+003    1000       
   Sediment  3.86            1.3e+004     0          
     Persistence Time: 2.94e+003 hr

    Click to predict properties on the Chemicalize site


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