ChemSpider 2D Image | N-Cycloheptyl-N'-[2-(1-methyl-1,2,3,4-tetrahydro-6-quinolinyl)-2-(4-morpholinyl)ethyl]ethanediamide | C25H38N4O3

N-Cycloheptyl-N'-[2-(1-methyl-1,2,3,4-tetrahydro-6-quinolinyl)-2-(4-morpholinyl)ethyl]ethanediamide

  • Molecular FormulaC25H38N4O3
  • Average mass442.594 Da
  • Monoisotopic mass442.294403 Da
  • ChemSpider ID18421647

More details:

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

Ethanediamide, N1-cycloheptyl-N2-[2-(4-morpholinyl)-2-(1,2,3,4-tetrahydro-1-methyl-6-quinolinyl)ethyl]- [ACD/Index Name]
N-Cycloheptyl-N'-[2-(1-methyl-1,2,3,4-tetrahydro-6-chinolinyl)-2-(4-morpholinyl)ethyl]ethandiamid [German] [ACD/IUPAC Name]
N-Cycloheptyl-N'-[2-(1-méthyl-1,2,3,4-tétrahydro-6-quinoléinyl)-2-(4-morpholinyl)éthyl]éthanediamide [French] [ACD/IUPAC Name]
N-Cycloheptyl-N'-[2-(1-methyl-1,2,3,4-tetrahydro-6-quinolinyl)-2-(4-morpholinyl)ethyl]ethanediamide [ACD/IUPAC Name]
922120-41-0 [RN]
N1-cycloheptyl-N2-(2-(1-methyl-1,2,3,4-tetrahydroquinolin-6-yl)-2-morpholinoethyl)oxalamide
N'-cycloheptyl-N-[2-(1-methyl-1,2,3,4-tetrahydroquinolin-6-yl)-2-(morpholin-4-yl)ethyl]ethanediamide
N-cycloheptyl-N'-[2-(1-methyl-1,2,3,4-tetrahydroquinolin-6-yl)-2-morpholin-4-ylethyl]ethanediamide

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.591
Molar Refractivity: 125.6±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.16
ACD/LogD (pH 5.5): 2.36
ACD/BCF (pH 5.5): 25.53
ACD/KOC (pH 5.5): 229.68
ACD/LogD (pH 7.4): 3.01
ACD/BCF (pH 7.4): 112.25
ACD/KOC (pH 7.4): 1009.95
Polar Surface Area: 74 Å2
Polarizability: 49.8±0.5 10-24cm3
Surface Tension: 54.2±5.0 dyne/cm
Molar Volume: 371.7±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) =  3.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  655.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  285.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.36E-015  (Modified Grain method)
    Subcooled liquid VP: 2.57E-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):  2.556
       log Kow used: 3.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.2468e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.93E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.656E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.29  (KowWin est)
  Log Kaw used:  -16.548  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.838
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2539
   Biowin2 (Non-Linear Model)     :   0.0055
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5195  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9658  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2614
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -4.5359
 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):  3.43E-010 Pa (2.57E-012 mm Hg)
  Log Koa (Koawin est  ): 19.838
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.75E+003 
       Octanol/air (Koa) model:  1.69E+007 
   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 = 413.7435 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.613 Min
   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    :  826.4
      Log Koc:  2.917 

 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 = 1.836 (BCF = 68.49)
       log Kow used: 3.29 (estimated)

 Volatilization from Water:
    Henry LC:  6.93E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.777E+015  hours   (7.406E+013 days)
    Half-Life from Model Lake : 1.939E+016  hours   (8.079E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               9.07  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.91  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       9.37e-007       0.62         1000       
   Water     5.42            4.32e+003    1000       
   Soil      94.3            8.64e+003    1000       
   Sediment  0.329           3.89e+004    0          
     Persistence Time: 7.21e+003 hr

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