ChemSpider 2D Image | N-(7-Chloro-4-quinolinyl)-N'-ethyl-1,4-cyclohexanediamine | C17H22ClN3

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

  • Molecular FormulaC17H22ClN3
  • Average mass303.830 Da
  • Monoisotopic mass303.150238 Da
  • ChemSpider ID214364

More details:

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

1,4-Cyclohexanediamine, N1-(7-chloro-4-quinolinyl)-N4-ethyl- [ACD/Index Name]
N-(7-Chlor-4-chinolinyl)-N'-ethyl-1,4-cyclohexandiamin [German] [ACD/IUPAC Name]
N-(7-Chloro-4-quinoléinyl)-N'-éthyl-1,4-cyclohexanediamine [French] [ACD/IUPAC Name]
N-(7-Chloro-4-quinolinyl)-N'-ethyl-1,4-cyclohexanediamine [ACD/IUPAC Name]
7142-89-4 [RN]
n-(7-chloroquinolin-4-yl)-n'-ethylcyclohexane-1,4-diamine
N-(7-CHLOROQUINOLIN-4-YL)-N-ETHYL-CYCLOHEXANE-1,4-DIAMINE

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

NCIOpen2_007454 [DBID]
NSC56623 [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: 467.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.0±3.0 kJ/mol
Flash Point: 236.7±28.7 °C
Index of Refraction: 1.612
Molar Refractivity: 89.2±0.4 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.77
ACD/LogD (pH 5.5): 0.17
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.99
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.84
Polar Surface Area: 37 Å2
Polarizability: 35.4±0.5 10-24cm3
Surface Tension: 50.7±5.0 dyne/cm
Molar Volume: 256.6±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) =  4.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  419.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  165.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.91E-008  (Modified Grain method)
    Subcooled liquid VP: 2.77E-006 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):  37.47
       log Kow used: 4.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3179.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.16E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.057E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.10  (KowWin est)
  Log Kaw used:  -11.054  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.154
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3406
   Biowin2 (Non-Linear Model)     :   0.0160
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2106  (months      )
   Biowin4 (Primary Survey Model) :   3.1789  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1153
   Biowin6 (MITI Non-Linear Model):   0.0019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5986
 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):  0.000369 Pa (2.77E-006 mm Hg)
  Log Koa (Koawin est  ): 15.154
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00812 
       Octanol/air (Koa) model:  350 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.227 
       Mackay model           :  0.394 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 163.5709 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.785 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.31 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.041E+004
      Log Koc:  4.310 

 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 = 2.457 (BCF = 286.2)
       log Kow used: 4.10 (estimated)

 Volatilization from Water:
    Henry LC:  2.16E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.725E+009  hours   (1.969E+008 days)
    Half-Life from Model Lake : 5.154E+010  hours   (2.148E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              34.83  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    34.47  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       1.37e-006       1.57         1000       
   Water     8.36            1.44e+003    1000       
   Soil      88.4            2.88e+003    1000       
   Sediment  3.2             1.3e+004     0          
     Persistence Time: 2.95e+003 hr

Click to predict properties on the Chemicalize site


Advertisement