ChemSpider 2D Image | 7-Chloro-2-(3,5-dimethyl-1-piperidinyl)-4-methylquinoline | C17H21ClN2

7-Chloro-2-(3,5-dimethyl-1-piperidinyl)-4-methylquinoline

  • Molecular FormulaC17H21ClN2
  • Average mass288.815 Da
  • Monoisotopic mass288.139313 Da
  • ChemSpider ID2127718

More details:

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

7-Chlor-2-(3,5-dimethyl-1-piperidinyl)-4-methylchinolin [German] [ACD/IUPAC Name]
7-Chloro-2-(3,5-diméthyl-1-pipéridinyl)-4-méthylquinoléine [French] [ACD/IUPAC Name]
7-Chloro-2-(3,5-dimethyl-1-piperidinyl)-4-methylquinoline [ACD/IUPAC Name]
Quinoline, 7-chloro-2-(3,5-dimethyl-1-piperidinyl)-4-methyl- [ACD/Index Name]
7-CHLORO-2-(3,5-DIMETHYLPIPERIDIN-1-YL)-4-METHYLQUINOLINE

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

Density: 1.1±0.1 g/cm3
Boiling Point: 440.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.7±3.0 kJ/mol
Flash Point: 220.0±28.7 °C
Index of Refraction: 1.584
Molar Refractivity: 86.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 5.66
ACD/LogD (pH 5.5): 5.47
ACD/BCF (pH 5.5): 8110.15
ACD/KOC (pH 5.5): 20728.48
ACD/LogD (pH 7.4): 5.55
ACD/BCF (pH 7.4): 9754.44
ACD/KOC (pH 7.4): 24931.07
Polar Surface Area: 16 Å2
Polarizability: 34.1±0.5 10-24cm3
Surface Tension: 41.4±3.0 dyne/cm
Molar Volume: 257.3±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) =  6.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  389.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  147.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.43E-007  (Modified Grain method)
    Subcooled liquid VP: 1.48E-005 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):  0.05382
       log Kow used: 6.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23.221 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.63E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.952E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.35  (KowWin est)
  Log Kaw used:  -6.176  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.526
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2770
   Biowin2 (Non-Linear Model)     :   0.0085
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0247  (months      )
   Biowin4 (Primary Survey Model) :   2.9092  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0665
   Biowin6 (MITI Non-Linear Model):   0.0037
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8348
 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):  0.00197 Pa (1.48E-005 mm Hg)
  Log Koa (Koawin est  ): 12.526
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00152 
       Octanol/air (Koa) model:  0.824 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0521 
       Mackay model           :  0.108 
       Octanol/air (Koa) model:  0.985 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 133.4827 E-12 cm3/molecule-sec
      Half-Life =     0.080 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.962 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0802 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.752E+005
      Log Koc:  5.440 

 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 = 4.190 (BCF = 1.548e+004)
       log Kow used: 6.35 (estimated)

 Volatilization from Water:
    Henry LC:  1.63E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.105E+004  hours   (2544 days)
    Half-Life from Model Lake : 6.661E+005  hours   (2.775E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.19  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.41  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       0.014           1.92         1000       
   Water     2.04            1.44e+003    1000       
   Soil      37.7            2.88e+003    1000       
   Sediment  60.3            1.3e+004     0          
     Persistence Time: 4.61e+003 hr

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