ChemSpider 2D Image | 7-Chloro-4-methyl-2-(4-methyl-1,4-diazepan-1-yl)quinoline | C16H20ClN3

7-Chloro-4-methyl-2-(4-methyl-1,4-diazepan-1-yl)quinoline

  • Molecular FormulaC16H20ClN3
  • Average mass289.803 Da
  • Monoisotopic mass289.134583 Da
  • ChemSpider ID759934

More details:

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

7-Chlor-4-methyl-2-(4-methyl-1,4-diazepan-1-yl)chinolin [German] [ACD/IUPAC Name]
7-Chloro-4-méthyl-2-(4-méthyl-1,4-diazépan-1-yl)quinoléine [French] [ACD/IUPAC Name]
7-Chloro-4-methyl-2-(4-methyl-1,4-diazepan-1-yl)quinoline [ACD/IUPAC Name]
Quinoline, 7-chloro-2-(hexahydro-4-methyl-1H-1,4-diazepin-1-yl)-4-methyl- [ACD/Index Name]

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

MLS000106798 [DBID]
SMR000111174 [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: 451.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.1±3.0 kJ/mol
Flash Point: 227.0±28.7 °C
Index of Refraction: 1.607
Molar Refractivity: 85.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.81
ACD/LogD (pH 5.5): 0.96
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.96
ACD/LogD (pH 7.4): 2.74
ACD/BCF (pH 7.4): 38.84
ACD/KOC (pH 7.4): 234.43
Polar Surface Area: 19 Å2
Polarizability: 33.7±0.5 10-24cm3
Surface Tension: 46.6±3.0 dyne/cm
Molar Volume: 246.1±3.0 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) =  4.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  399.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  165.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.09E-007  (Modified Grain method)
    Subcooled liquid VP: 8.57E-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):  34.98
       log Kow used: 4.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11177 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.45E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.369E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.23  (KowWin est)
  Log Kaw used:  -9.851  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.081
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0713
   Biowin2 (Non-Linear Model)     :   0.0009
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7677  (months      )
   Biowin4 (Primary Survey Model) :   2.6197  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1402
   Biowin6 (MITI Non-Linear Model):   0.0032
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.1490
 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):  0.00114 Pa (8.57E-006 mm Hg)
  Log Koa (Koawin est  ): 14.081
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00263 
       Octanol/air (Koa) model:  29.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0866 
       Mackay model           :  0.174 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 215.9109 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.594 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.13 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.329E+005
      Log Koc:  5.123 

 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 = 2.557 (BCF = 360.7)
       log Kow used: 4.23 (estimated)

 Volatilization from Water:
    Henry LC:  3.45E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.889E+008  hours   (1.204E+007 days)
    Half-Life from Model Lake : 3.152E+009  hours   (1.313E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              41.52  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    41.11  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       1.76e-005       1.19         1000       
   Water     8.17            1.44e+003    1000       
   Soil      87.6            2.88e+003    1000       
   Sediment  4.27            1.3e+004     0          
     Persistence Time: 2.99e+003 hr

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