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Search term: 622369-40-8 (Found by approved synonym)
ChemSpider 2D Image | 4-Chlor-7-fluor-6-methoxychinolin-3-carbonitril | C11H6ClFN2O

4-Chlor-7-fluor-6-methoxychinolin-3-carbonitril

  • Molecular FormulaC11H6ClFN2O
  • Average mass236.630 Da
  • Monoisotopic mass236.015274 Da
  • ChemSpider ID11553065

More details:

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

3-Quinolinecarbonitrile, 4-chloro-7-fluoro-6-methoxy- [ACD/Index Name]
4-Chlor-7-fluor-6-methoxy-3-chinolincarbonitril [German] [ACD/IUPAC Name]
4-Chlor-7-fluor-6-methoxychinolin-3-carbonitril
4-Chloro-7-fluoro-6-méthoxy-3-quinoléinecarbonitrile [French] [ACD/IUPAC Name]
4-Chloro-7-fluoro-6-methoxy-3-quinolinecarbonitrile [ACD/IUPAC Name]
4-chloro-7-fluoro-6-methoxyquinoline-3-carbonitrile
4-Chloro-7-fluoro-6-methoxy-quinoline-3-carbonitrile
622369-40-8 [RN]
[622369-40-8] [RN]
1-(4-(4-aminophenyl)piperazin-1-yl)ethanone;1-Acetyl-4-(4-aminophenyl)piperazine
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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: 1.4±0.1 g/cm3
    Boiling Point: 394.8±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.5±3.0 kJ/mol
    Flash Point: 192.5±26.5 °C
    Index of Refraction: 1.619
    Molar Refractivity: 58.0±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.45
    ACD/LogD (pH 5.5): 2.71
    ACD/BCF (pH 5.5): 67.33
    ACD/KOC (pH 5.5): 708.36
    ACD/LogD (pH 7.4): 2.71
    ACD/BCF (pH 7.4): 67.33
    ACD/KOC (pH 7.4): 708.36
    Polar Surface Area: 46 Å2
    Polarizability: 23.0±0.5 10-24cm3
    Surface Tension: 58.2±5.0 dyne/cm
    Molar Volume: 165.3±5.0 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) =  2.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  349.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  127.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.3E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000137 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):  88.88
       log Kow used: 2.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  321.96 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.40E-010  atm-m3/mole
   Group Method:   2.50E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.554E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.62  (KowWin est)
  Log Kaw used:  -7.857  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.477
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0814
   Biowin2 (Non-Linear Model)     :   0.0025
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9222  (months      )
   Biowin4 (Primary Survey Model) :   3.3664  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3237
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2460
 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):  0.0183 Pa (0.000137 mm Hg)
  Log Koa (Koawin est  ): 10.477
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000164 
       Octanol/air (Koa) model:  0.00736 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0059 
       Mackay model           :  0.013 
       Octanol/air (Koa) model:  0.371 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.4348 E-12 cm3/molecule-sec
      Half-Life =     4.393 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    52.716 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00943 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2165
      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 = 1.314 (BCF = 20.6)
       log Kow used: 2.62 (estimated)

 Volatilization from Water:
    Henry LC:  2.5E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.603E+004  hours   (1501 days)
    Half-Life from Model Lake : 3.932E+005  hours   (1.638E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               3.49  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.38  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.126           105          1000       
   Water     13.9            1.44e+003    1000       
   Soil      85.8            2.88e+003    1000       
   Sediment  0.151           1.3e+004     0          
     Persistence Time: 2.31e+003 hr

    Click to predict properties on the Chemicalize site


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