ChemSpider 2D Image | N-[3-(1-Azepanyl)-1,4-dioxo-1,4-dihydro-2-naphthalenyl]-N-cyclohexylacetamide | C24H30N2O3

N-[3-(1-Azepanyl)-1,4-dioxo-1,4-dihydro-2-naphthalenyl]-N-cyclohexylacetamide

  • Molecular FormulaC24H30N2O3
  • Average mass394.507 Da
  • Monoisotopic mass394.225647 Da
  • ChemSpider ID2699100

More details:

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

Acetamide, N-cyclohexyl-N-[3-(hexahydro-1H-azepin-1-yl)-1,4-dihydro-1,4-dioxo-2-naphthalenyl]- [ACD/Index Name]
N-[3-(1-Azépanyl)-1,4-dioxo-1,4-dihydro-2-naphtalényl]-N-cyclohexylacétamide [French] [ACD/IUPAC Name]
N-[3-(1-Azepanyl)-1,4-dioxo-1,4-dihydro-2-naphthalenyl]-N-cyclohexylacetamide [ACD/IUPAC Name]
N-[3-(1-Azepanyl)-1,4-dioxo-1,4-dihydro-2-naphthalinyl]-N-cyclohexylacetamid [German] [ACD/IUPAC Name]
GNF-PF-4783
N-(3-azaperhydroepinyl-1,4-dioxo(2-naphthyl))-N-cyclohexylacetamide
N-(3-Azepan-1-yl-1,4-dioxo-1,4-dihydro-naphthalen-2-yl)-N-cyclohexyl-acetamide
N-[3-(azepan-1-yl)-1,4-dioxo-1,4-dihydronaphthalen-2-yl]-N-cyclohexylacetamide
N-[3-(AZEPAN-1-YL)-1,4-DIOXONAPHTHALEN-2-YL]-N-CYCLOHEXYLACETAMIDE

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

A2119/0088961 [DBID]
ZINC04535880 [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: 549.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.0±3.0 kJ/mol
Flash Point: 230.7±22.5 °C
Index of Refraction: 1.604
Molar Refractivity: 111.5±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.05
ACD/LogD (pH 5.5): 3.54
ACD/BCF (pH 5.5): 289.51
ACD/KOC (pH 5.5): 2012.08
ACD/LogD (pH 7.4): 3.54
ACD/BCF (pH 7.4): 289.54
ACD/KOC (pH 7.4): 2012.30
Polar Surface Area: 58 Å2
Polarizability: 44.2±0.5 10-24cm3
Surface Tension: 54.4±5.0 dyne/cm
Molar Volume: 324.4±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) =  5.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  550.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.29E-012  (Modified Grain method)
    Subcooled liquid VP: 1.39E-009 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):  0.09731
       log Kow used: 5.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  120.92 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Quinone/Hydroquinone

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.10E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.889E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.31  (KowWin est)
  Log Kaw used:  -12.897  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.207
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5783
   Biowin2 (Non-Linear Model)     :   0.0460
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9734  (months      )
   Biowin4 (Primary Survey Model) :   3.1515  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0784
   Biowin6 (MITI Non-Linear Model):   0.0151
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.3324
 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):  1.85E-007 Pa (1.39E-009 mm Hg)
  Log Koa (Koawin est  ): 18.207
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  16.2 
       Octanol/air (Koa) model:  3.95E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 132.8213 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.966 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3098
      Log Koc:  3.491 

 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 = 2.546 (BCF = 351.6)
       log Kow used: 5.31 (estimated)

 Volatilization from Water:
    Henry LC:  3.1E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.751E+011  hours   (1.563E+010 days)
    Half-Life from Model Lake : 4.092E+012  hours   (1.705E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              85.36  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.63  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       1.07e-005       1.91         1000       
   Water     4.86            1.44e+003    1000       
   Soil      66.6            2.88e+003    1000       
   Sediment  28.6            1.3e+004     0          
     Persistence Time: 3.95e+003 hr

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