ChemSpider 2D Image | N-(7-Chloro-4-quinolinyl)-N'-(4-phenylbutyl)-1,4-cyclohexanediamine | C25H30ClN3

N-(7-Chloro-4-quinolinyl)-N'-(4-phenylbutyl)-1,4-cyclohexanediamine

  • Molecular FormulaC25H30ClN3
  • Average mass407.979 Da
  • Monoisotopic mass407.212830 Da
  • ChemSpider ID8326384

More details:

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

1,4-Cyclohexanediamine, N1-(7-chloro-4-quinolinyl)-N4-(4-phenylbutyl)- [ACD/Index Name]
N-(7-Chlor-4-chinolinyl)-N'-(4-phenylbutyl)-1,4-cyclohexandiamin [German] [ACD/IUPAC Name]
N-(7-Chloro-4-quinoléinyl)-N'-(4-phénylbutyl)-1,4-cyclohexanediamine [French] [ACD/IUPAC Name]
N-(7-Chloro-4-quinolinyl)-N'-(4-phenylbutyl)-1,4-cyclohexanediamine [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 591.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.2±3.0 kJ/mol
Flash Point: 311.4±30.1 °C
Index of Refraction: 1.626
Molar Refractivity: 123.2±0.4 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 6.07
ACD/LogD (pH 5.5): 1.96
ACD/BCF (pH 5.5): 2.27
ACD/KOC (pH 5.5): 5.37
ACD/LogD (pH 7.4): 2.84
ACD/BCF (pH 7.4): 17.31
ACD/KOC (pH 7.4): 40.98
Polar Surface Area: 37 Å2
Polarizability: 48.8±0.5 10-24cm3
Surface Tension: 53.0±5.0 dyne/cm
Molar Volume: 347.9±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) =  6.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  526.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.07E-011  (Modified Grain method)
    Subcooled liquid VP: 5.69E-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):  0.04428
       log Kow used: 6.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3223 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.07E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.934E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.79  (KowWin est)
  Log Kaw used:  -11.901  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.691
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4737
   Biowin2 (Non-Linear Model)     :   0.0384
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9276  (months      )
   Biowin4 (Primary Survey Model) :   2.9650  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3413
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8478
 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):  7.59E-007 Pa (5.69E-009 mm Hg)
  Log Koa (Koawin est  ): 18.691
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.95 
       Octanol/air (Koa) model:  1.21E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 174.2214 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.737 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.792E+006
      Log Koc:  6.446 

 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 = 4.528 (BCF = 3.372e+004)
       log Kow used: 6.79 (estimated)

 Volatilization from Water:
    Henry LC:  3.07E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.852E+010  hours   (1.605E+009 days)
    Half-Life from Model Lake : 4.202E+011  hours   (1.751E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              93.73  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.95  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       1.62e-005       1.47         1000       
   Water     1.38            1.44e+003    1000       
   Soil      43.6            2.88e+003    1000       
   Sediment  55              1.3e+004     0          
     Persistence Time: 6.03e+003 hr

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