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ChemSpider 2D Image | 4-Chloro-7-methoxyquinoline | C10H8ClNO

4-Chloro-7-methoxyquinoline

  • Molecular FormulaC10H8ClNO
  • Average mass193.630 Da
  • Monoisotopic mass193.029449 Da
  • ChemSpider ID8783196

More details:

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

4-Chlor-7-methoxychinolin [German] [ACD/IUPAC Name]
4-Chloro-7-méthoxyquinoléine [French] [ACD/IUPAC Name]
4-Chloro-7-methoxyquinoline [ACD/IUPAC Name]
4-chloro-7-quinolinyl methyl ether
68500-37-8 [RN]
MFCD06659036 [MDL number]
Quinoline, 4-chloro-7-methoxy- [ACD/Index Name]
[68500-37-8] [RN]
4-Chloro-7-methoxy-1-azanaphthalene
4-Chloro-7-methoxy-quinoline
More...

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

CCRIS 4693 [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: 299.9±20.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 51.8±3.0 kJ/mol
    Flash Point: 135.2±21.8 °C
    Index of Refraction: 1.622
    Molar Refractivity: 53.8±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 3.03
    ACD/LogD (pH 5.5): 2.71
    ACD/BCF (pH 5.5): 66.79
    ACD/KOC (pH 5.5): 699.49
    ACD/LogD (pH 7.4): 2.72
    ACD/BCF (pH 7.4): 68.39
    ACD/KOC (pH 7.4): 716.23
    Polar Surface Area: 22 Å2
    Polarizability: 21.3±0.5 10-24cm3
    Surface Tension: 46.0±3.0 dyne/cm
    Molar Volume: 152.7±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) =  2.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  299.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  86.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000504  (Modified Grain method)
    Subcooled liquid VP: 0.00197 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):  167.5
       log Kow used: 2.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1026.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.02E-008  atm-m3/mole
   Group Method:   1.07E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.666E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.87  (KowWin est)
  Log Kaw used:  -5.908  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.778
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6049
   Biowin2 (Non-Linear Model)     :   0.6206
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5065  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4802  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3790
   Biowin6 (MITI Non-Linear Model):   0.2074
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0551
 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):  0.263 Pa (0.00197 mm Hg)
  Log Koa (Koawin est  ): 8.778
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.14E-005 
       Octanol/air (Koa) model:  0.000147 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000412 
       Mackay model           :  0.000913 
       Octanol/air (Koa) model:  0.0116 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.0671 E-12 cm3/molecule-sec
      Half-Life =     0.627 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.520 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000663 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2162
      Log Koc:  3.335 

 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 = 1.508 (BCF = 32.24)
       log Kow used: 2.87 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      762.8  hours   (31.78 days)
    Half-Life from Model Lake :       8438  hours   (351.6 days)

 Removal In Wastewater Treatment:
    Total removal:               4.78  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.61  percent
    Total to Air:                0.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.561           15           1000       
   Water     19.9            900          1000       
   Soil      79.2            1.8e+003     1000       
   Sediment  0.34            8.1e+003     0          
     Persistence Time: 1.03e+003 hr

    Click to predict properties on the Chemicalize site


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