ChemSpider 2D Image | 2-chloro-7-methoxy-4-methylquinoline | C11H10ClNO

2-chloro-7-methoxy-4-methylquinoline

  • Molecular FormulaC11H10ClNO
  • Average mass207.656 Da
  • Monoisotopic mass207.045090 Da
  • ChemSpider ID639706

More details:

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

2-Chlor-7-methoxy-4-methylchinolin [German] [ACD/IUPAC Name]
2-Chloro-7-méthoxy-4-méthylquinoléine [French] [ACD/IUPAC Name]
2-chloro-7-methoxy-4-methylquinoline
2-Chloro-7-methoxy-4-methyl-quinoline
97892-67-6 [RN]
Quinoline, 2-chloro-7-methoxy-4-methyl- [ACD/Index Name]
Quinoline,2-chloro-7-methoxy-4-methyl-
Trigonox 17 [Trade name]
[97892-67-6] [RN]
1623-92-3 [RN]
More...

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

BAS 00571123 [DBID]
Enamine_005386 [DBID]
ZINC00146276 [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: 333.4±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.3±3.0 kJ/mol
Flash Point: 155.4±26.5 °C
Index of Refraction: 1.610
Molar Refractivity: 58.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.42
ACD/LogD (pH 5.5): 3.28
ACD/BCF (pH 5.5): 183.65
ACD/KOC (pH 5.5): 1452.64
ACD/LogD (pH 7.4): 3.28
ACD/BCF (pH 7.4): 183.66
ACD/KOC (pH 7.4): 1452.72
Polar Surface Area: 22 Å2
Polarizability: 23.2±0.5 10-24cm3
Surface Tension: 44.1±3.0 dyne/cm
Molar Volume: 169.0±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) =  3.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  314.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  92.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000205  (Modified Grain method)
    Subcooled liquid VP: 0.000922 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):  48.41
       log Kow used: 3.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  93.85 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.10E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.157E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.42  (KowWin est)
  Log Kaw used:  -4.066  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.486
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6528
   Biowin2 (Non-Linear Model)     :   0.7047
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4007  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3914  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3705
   Biowin6 (MITI Non-Linear Model):   0.1739
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2212
 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):  0.123 Pa (0.000922 mm Hg)
  Log Koa (Koawin est  ): 7.486
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.44E-005 
       Octanol/air (Koa) model:  7.52E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000881 
       Mackay model           :  0.00195 
       Octanol/air (Koa) model:  0.000601 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.0130 E-12 cm3/molecule-sec
      Half-Life =     0.356 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.277 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00141 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3502
      Log Koc:  3.544 

 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 = 1.930 (BCF = 85.07)
       log Kow used: 3.42 (estimated)

 Volatilization from Water:
    Henry LC:  2.1E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      403.2  hours   (16.8 days)
    Half-Life from Model Lake :       4520  hours   (188.3 days)

 Removal In Wastewater Treatment:
    Total removal:              11.44  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.16  percent
    Total to Air:                0.11  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.346           8.55         1000       
   Water     18.1            900          1000       
   Soil      80.5            1.8e+003     1000       
   Sediment  1.08            8.1e+003     0          
     Persistence Time: 1.06e+003 hr

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