ChemSpider 2D Image | 2-Chloro-3-(2-chloroethyl)-7-methylquinoline | C12H11Cl2N

2-Chloro-3-(2-chloroethyl)-7-methylquinoline

  • Molecular FormulaC12H11Cl2N
  • Average mass240.128 Da
  • Monoisotopic mass239.026855 Da
  • ChemSpider ID714825

More details:

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

2-Chlor-3-(2-chlorethyl)-7-methylchinolin [German] [ACD/IUPAC Name]
2-Chloro-3-(2-chloroéthyl)-7-méthylquinoléine [French] [ACD/IUPAC Name]
2-Chloro-3-(2-chloroethyl)-7-methylquinoline [ACD/IUPAC Name]
73863-50-0 [RN]
Quinoline, 2-chloro-3-(2-chloroethyl)-7-methyl- [ACD/Index Name]
2-Chloro-3-(2-chloro-ethyl)-7-methyl-quinoline
74332-40-4 [RN]
AC1LGASU
AC1Q3UJ3
AGN-PC-0JWIHD
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AF-399/25108031 [DBID]
ZINC00332878 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 363.5±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 58.6±3.0 kJ/mol
    Flash Point: 205.1±12.1 °C
    Index of Refraction: 1.618
    Molar Refractivity: 66.3±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.83
    ACD/LogD (pH 5.5): 4.44
    ACD/BCF (pH 5.5): 1404.47
    ACD/KOC (pH 5.5): 6231.42
    ACD/LogD (pH 7.4): 4.44
    ACD/BCF (pH 7.4): 1404.49
    ACD/KOC (pH 7.4): 6231.49
    Polar Surface Area: 13 Å2
    Polarizability: 26.3±0.5 10-24cm3
    Surface Tension: 46.4±3.0 dyne/cm
    Molar Volume: 189.2±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) =  4.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  347.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  111.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.12E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000152 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):  2.999
       log Kow used: 4.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.2747 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Benzyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.83E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.234E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.63  (KowWin est)
  Log Kaw used:  -3.126  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.756
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4488
   Biowin2 (Non-Linear Model)     :   0.0425
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1390  (months      )
   Biowin4 (Primary Survey Model) :   3.0983  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0731
   Biowin6 (MITI Non-Linear Model):   0.0152
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4301
 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):  0.0203 Pa (0.000152 mm Hg)
  Log Koa (Koawin est  ): 7.756
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000148 
       Octanol/air (Koa) model:  1.4E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00532 
       Mackay model           :  0.0117 
       Octanol/air (Koa) model:  0.00112 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.2720 E-12 cm3/molecule-sec
      Half-Life =     0.619 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.431 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00851 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.84E+004
      Log Koc:  4.453 

 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 = 2.863 (BCF = 728.8)
       log Kow used: 4.63 (estimated)

 Volatilization from Water:
    Henry LC:  1.83E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      51.16  hours   (2.132 days)
    Half-Life from Model Lake :        688  hours   (28.67 days)

 Removal In Wastewater Treatment:
    Total removal:              62.85  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    61.94  percent
    Total to Air:                0.34  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.346           14.9         1000       
   Water     10.5            1.44e+003    1000       
   Soil      75.2            2.88e+003    1000       
   Sediment  13.9            1.3e+004     0          
     Persistence Time: 1.84e+003 hr

    Click to predict properties on the Chemicalize site


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