ChemSpider 2D Image | 2-Chloro-4,8-dimethylquinoline | C11H10ClN

2-Chloro-4,8-dimethylquinoline

  • Molecular FormulaC11H10ClN
  • Average mass191.657 Da
  • Monoisotopic mass191.050171 Da
  • ChemSpider ID236647

More details:

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

2-Chlor-4,8-dimethylchinolin [German] [ACD/IUPAC Name]
2-Chloro-4,8-diméthylquinoléine [French] [ACD/IUPAC Name]
2-Chloro-4,8-dimethylquinoline [ACD/IUPAC Name]
3913-17-5 [RN]
Quinoline, 2-chloro-4,8-dimethyl- [ACD/Index Name]
[3913-17-5] [RN]
2-Chloro-4,8-dimethyl quinoline
2-chloro-4,8-dimethylquinoline|quinoline, 2-chloro-4,8-dimethyl-
95%
BR-48215
More...

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

CCRIS 4693 [DBID]
MFCD00760267 [DBID]
NSC109755 [DBID]
ZINC00938865 [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: 311.6±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.0±3.0 kJ/mol
Flash Point: 171.3±12.1 °C
Index of Refraction: 1.621
Molar Refractivity: 56.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.63
ACD/LogD (pH 5.5): 3.87
ACD/BCF (pH 5.5): 515.25
ACD/KOC (pH 5.5): 3039.92
ACD/LogD (pH 7.4): 3.87
ACD/BCF (pH 7.4): 515.27
ACD/KOC (pH 7.4): 3040.02
Polar Surface Area: 13 Å2
Polarizability: 22.5±0.5 10-24cm3
Surface Tension: 44.4±3.0 dyne/cm
Molar Volume: 161.3±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) =  3.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  299.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  86.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000516  (Modified Grain method)
    Subcooled liquid VP: 0.00203 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):  23.35
       log Kow used: 3.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  54.909 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.92E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.573E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.88  (KowWin est)
  Log Kaw used:  -2.795  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.675
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5832
   Biowin2 (Non-Linear Model)     :   0.3603
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4193  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2688  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2639
   Biowin6 (MITI Non-Linear Model):   0.1061
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6915
 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):  0.271 Pa (0.00203 mm Hg)
  Log Koa (Koawin est  ): 6.675
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.11E-005 
       Octanol/air (Koa) model:  1.16E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0004 
       Mackay model           :  0.000886 
       Octanol/air (Koa) model:  9.29E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.0959 E-12 cm3/molecule-sec
      Half-Life =     0.626 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.508 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000643 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8134
      Log Koc:  3.910 

 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 = 2.289 (BCF = 194.5)
       log Kow used: 3.88 (estimated)

 Volatilization from Water:
    Henry LC:  3.92E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      22.09  hours
    Half-Life from Model Lake :      357.1  hours   (14.88 days)

 Removal In Wastewater Treatment:
    Total removal:              26.25  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.41  percent
    Total to Air:                1.56  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.657           15           1000       
   Water     15.2            900          1000       
   Soil      81.5            1.8e+003     1000       
   Sediment  2.7             8.1e+003     0          
     Persistence Time: 1.05e+003 hr

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