ChemSpider 2D Image | 2-Chlorolepidine | C10H8ClN

2-Chlorolepidine

  • Molecular FormulaC10H8ClN
  • Average mass177.630 Da
  • Monoisotopic mass177.034531 Da
  • ChemSpider ID62656

More details:

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

211-209-3 [EINECS]
2-Chlor-4-methylchinolin [German] [ACD/IUPAC Name]
2-Chloro-4-méthylquinoléine [French] [ACD/IUPAC Name]
2-Chloro-4-methylquinoline [ACD/IUPAC Name]
2-Chloro-4-methyl-quinoline
2-Chlorolepidine
634-47-9 [RN]
Lepidine, 2-chloro-
MFCD00006742 [MDL number]
Quinoline, 2-chloro-4-methyl- [ACD/Index Name]
More...

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

24950_FLUKA [DBID]
C48805_ALDRICH [DBID]
CCRIS 4693 [DBID]
NSC 96476 [DBID]
NSC96476 [DBID]
ZINC00404326 [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: 296.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.4±3.0 kJ/mol
Flash Point: 158.2±7.4 °C
Index of Refraction: 1.635
Molar Refractivity: 51.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.17
ACD/LogD (pH 5.5): 3.25
ACD/BCF (pH 5.5): 174.85
ACD/KOC (pH 5.5): 1402.48
ACD/LogD (pH 7.4): 3.25
ACD/BCF (pH 7.4): 174.85
ACD/KOC (pH 7.4): 1402.52
Polar Surface Area: 13 Å2
Polarizability: 20.6±0.5 10-24cm3
Surface Tension: 46.6±3.0 dyne/cm
Molar Volume: 145.0±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) =  3.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  284.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  73.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00117  (Modified Grain method)
    MP  (exp database):  59 deg C
    BP  (exp database):  296 deg C
    Subcooled liquid VP: 0.00241 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):  80.31
       log Kow used: 3.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  170.61 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.55E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.405E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.33  (KowWin est)
  Log Kaw used:  -2.838  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.168
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5352
   Biowin2 (Non-Linear Model)     :   0.2785
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5252  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3576  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2724
   Biowin6 (MITI Non-Linear Model):   0.1286
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4151
 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):  0.321 Pa (0.00241 mm Hg)
  Log Koa (Koawin est  ): 6.168
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.34E-006 
       Octanol/air (Koa) model:  3.61E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000337 
       Mackay model           :  0.000746 
       Octanol/air (Koa) model:  2.89E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.5405 E-12 cm3/molecule-sec
      Half-Life =     1.121 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.453 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000542 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4920
      Log Koc:  3.692 

 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 = 1.867 (BCF = 73.7)
       log Kow used: 3.33 (estimated)

 Volatilization from Water:
    Henry LC:  3.55E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      23.34  hours
    Half-Life from Model Lake :      366.4  hours   (15.27 days)

 Removal In Wastewater Treatment:
    Total removal:              11.35  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.46  percent
    Total to Air:                1.74  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.07            26.9         1000       
   Water     16.5            900          1000       
   Soil      81.6            1.8e+003     1000       
   Sediment  0.8             8.1e+003     0          
     Persistence Time: 1.01e+003 hr

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