ChemSpider 2D Image | 4-(1,3-Dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)butanoyl N,N'-dicyclohexylcarbamimidate | C29H35N3O4

4-(1,3-Dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)butanoyl N,N'-dicyclohexylcarbamimidate

  • Molecular FormulaC29H35N3O4
  • Average mass489.606 Da
  • Monoisotopic mass489.262756 Da
  • ChemSpider ID3526010

More details:

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

4-(1,3-Dioxo-1H-benzo[de]isochinolin-2(3H)-yl)butanoyl-N,N'-dicyclohexylcarbamimidat [German] [ACD/IUPAC Name]
4-(1,3-Dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)butanoyl N,N'-dicyclohexylcarbamimidate [ACD/IUPAC Name]
Carbamimidic acid, N,N'-dicyclohexyl-, 4-(1,3-dioxo-1H-benz[de]isoquinolin-2(3H)-yl)-1-oxobutyl ester [ACD/Index Name]
N,N'-Dicyclohexylcarbamimidate de 4-(1,3-dioxo-1H-benzo[de]isoquinoléin-2(3H)-yl)butanoyle [French] [ACD/IUPAC Name]
(E)-N,N'-dicyclohexylcarbamimidic 4-(1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)butanoic anhydride
(E)-N,N'-dicyclohexylcarbamimidoyl 4-{2,4-dioxo-3-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-3-yl}butanoate
319428-68-7 [RN]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 655.0±57.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 96.5±3.0 kJ/mol
Flash Point: 349.9±32.1 °C
Index of Refraction: 1.655
Molar Refractivity: 137.5±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.54
ACD/LogD (pH 5.5): 4.03
ACD/BCF (pH 5.5): 419.32
ACD/KOC (pH 5.5): 1489.44
ACD/LogD (pH 7.4): 4.86
ACD/BCF (pH 7.4): 2831.19
ACD/KOC (pH 7.4): 10056.46
Polar Surface Area: 88 Å2
Polarizability: 54.5±0.5 10-24cm3
Surface Tension: 52.7±7.0 dyne/cm
Molar Volume: 374.8±7.0 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) =  7.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  700.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  306.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.17E-016  (Modified Grain method)
    Subcooled liquid VP: 1.65E-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):  3.866e-005
       log Kow used: 7.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0066452 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.52E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.950E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.29  (KowWin est)
  Log Kaw used:  -13.733  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.023
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6886
   Biowin2 (Non-Linear Model)     :   0.5338
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2574  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3703  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0190
   Biowin6 (MITI Non-Linear Model):   0.0064
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6079
 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):  2.2E-011 Pa (1.65E-013 mm Hg)
  Log Koa (Koawin est  ): 21.023
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.36E+005 
       Octanol/air (Koa) model:  2.59E+008 
   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 = 137.1401 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.936 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    :  1.588E+005
      Log Koc:  5.201 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.391E-002  L/mol-sec
  Kb Half-Life at pH 8:     335.569  days   
  Kb Half-Life at pH 7:       9.187  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.415 (BCF = 2.601e+004)
       log Kow used: 7.29 (estimated)

 Volatilization from Water:
    Henry LC:  4.52E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.866E+012  hours   (1.194E+011 days)
    Half-Life from Model Lake : 3.127E+013  hours   (1.303E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              93.94  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.16  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       0.0111          1.87         1000       
   Water     1.82            900          1000       
   Soil      35.9            1.8e+003     1000       
   Sediment  62.3            8.1e+003     0          
     Persistence Time: 3.59e+003 hr

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