ChemSpider 2D Image | 7-Chloro-4-(2-methyl-1-pyrrolidinyl)quinoline | C14H15ClN2

7-Chloro-4-(2-methyl-1-pyrrolidinyl)quinoline

  • Molecular FormulaC14H15ClN2
  • Average mass246.735 Da
  • Monoisotopic mass246.092377 Da
  • ChemSpider ID86079

More details:

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

6281-58-9 [RN]
7-Chlor-4-(2-methyl-1-pyrrolidinyl)chinolin [German] [ACD/IUPAC Name]
7-Chloro-4-(2-méthyl-1-pyrrolidinyl)quinoléine [French] [ACD/IUPAC Name]
7-Chloro-4-(2-methyl-1-pyrrolidinyl)quinoline [ACD/IUPAC Name]
7-Chloro-4-(2-methylpyrrolidin-1-yl)quinoline
Quinoline, 7-chloro-4- (2-methyl-1-pyrrolidinyl)-
Quinoline, 7-chloro-4-(2-methyl-1-pyrrolidinyl)- [ACD/Index Name]
4-(2-methyl-1-pyrrolidyl)-7-chloroquinoline
4-22-00-04628 [Beilstein]
63834-88-8 [RN]
More...

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

AIDS124011 [DBID]
AIDS-124011 [DBID]
BRN 0203557 [DBID]
NSC 5820 [DBID]
NSC5820 [DBID]
NX 357 [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: 392.5±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.2±3.0 kJ/mol
Flash Point: 191.2±22.3 °C
Index of Refraction: 1.627
Molar Refractivity: 72.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.53
ACD/LogD (pH 5.5): 2.39
ACD/BCF (pH 5.5): 17.75
ACD/KOC (pH 5.5): 109.71
ACD/LogD (pH 7.4): 3.66
ACD/BCF (pH 7.4): 330.88
ACD/KOC (pH 7.4): 2045.48
Polar Surface Area: 16 Å2
Polarizability: 28.5±0.5 10-24cm3
Surface Tension: 48.5±3.0 dyne/cm
Molar Volume: 203.2±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) =  4.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  357.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  131.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.54E-006  (Modified Grain method)
    Subcooled liquid VP: 8.9E-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):  5.763
       log Kow used: 4.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  470.59 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.37E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.248E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.25  (KowWin est)
  Log Kaw used:  -6.466  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.716
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2424
   Biowin2 (Non-Linear Model)     :   0.0087
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1925  (months      )
   Biowin4 (Primary Survey Model) :   3.0384  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0125
   Biowin6 (MITI Non-Linear Model):   0.0115
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5184
 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):  0.0119 Pa (8.9E-005 mm Hg)
  Log Koa (Koawin est  ): 10.716
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000253 
       Octanol/air (Koa) model:  0.0128 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00905 
       Mackay model           :  0.0198 
       Octanol/air (Koa) model:  0.505 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  81.3539 E-12 cm3/molecule-sec
      Half-Life =     0.131 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.578 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0144 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.806E+004
      Log Koc:  4.764 

 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 = 2.574 (BCF = 375.1)
       log Kow used: 4.25 (estimated)

 Volatilization from Water:
    Henry LC:  8.37E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.099E+005  hours   (4578 days)
    Half-Life from Model Lake : 1.199E+006  hours   (4.995E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              42.58  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    42.16  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       0.0262          3.16         1000       
   Water     9.59            1.44e+003    1000       
   Soil      85.1            2.88e+003    1000       
   Sediment  5.26            1.3e+004     0          
     Persistence Time: 2.43e+003 hr

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