ChemSpider 2D Image | 5-Chloro-8-[(2-chloro-1,3-thiazol-5-yl)methoxy]quinoline | C13H8Cl2N2OS

5-Chloro-8-[(2-chloro-1,3-thiazol-5-yl)methoxy]quinoline

  • Molecular FormulaC13H8Cl2N2OS
  • Average mass311.186 Da
  • Monoisotopic mass309.973450 Da
  • ChemSpider ID2839996

More details:






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

5-Chlor-8-[(2-chlor-1,3-thiazol-5-yl)methoxy]chinolin [German] [ACD/IUPAC Name]
5-Chloro-8-[(2-chloro-1,3-thiazol-5-yl)méthoxy]quinoléine [French] [ACD/IUPAC Name]
5-Chloro-8-[(2-chloro-1,3-thiazol-5-yl)methoxy]quinoline [ACD/IUPAC Name]
Quinoline, 5-chloro-8-[(2-chloro-5-thiazolyl)methoxy]- [ACD/Index Name]
5-chloro-8-quinolinyl (2-chloro-1,3-thiazol-5-yl)methyl ether
672950-05-9 [RN]
MFCD02186593 [MDL number]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.5±0.1 g/cm3
    Boiling Point: 497.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.6±3.0 kJ/mol
    Flash Point: 254.5±31.5 °C
    Index of Refraction: 1.691
    Molar Refractivity: 79.6±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.16
    ACD/LogD (pH 5.5): 3.48
    ACD/BCF (pH 5.5): 262.07
    ACD/KOC (pH 5.5): 1873.57
    ACD/LogD (pH 7.4): 3.48
    ACD/BCF (pH 7.4): 262.16
    ACD/KOC (pH 7.4): 1874.18
    Polar Surface Area: 63 Å2
    Polarizability: 31.6±0.5 10-24cm3
    Surface Tension: 61.7±3.0 dyne/cm
    Molar Volume: 208.1±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) =  4.22
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  419.19  (Adapted Stein & Brown method)
        Melting Pt (deg C):  174.85  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  7.9E-008  (Modified Grain method)
        Subcooled liquid VP: 2.83E-006 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):  2.627
           log Kow used: 4.22 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  6.4024 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.28E-012  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.231E-008 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.22  (KowWin est)
      Log Kaw used:  -10.281  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  14.501
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.3665
       Biowin2 (Non-Linear Model)     :   0.0394
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.0402  (months      )
       Biowin4 (Primary Survey Model) :   3.1452  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.0125
       Biowin6 (MITI Non-Linear Model):   0.0068
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.3704
     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):  0.000377 Pa (2.83E-006 mm Hg)
      Log Koa (Koawin est  ): 14.501
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.00795 
           Octanol/air (Koa) model:  77.8 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.223 
           Mackay model           :  0.389 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  22.9506 E-12 cm3/molecule-sec
          Half-Life =     0.466 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     5.593 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.306 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  7.797E+004
          Log Koc:  4.892 
    
     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 = 2.550 (BCF = 354.5)
           log Kow used: 4.22 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.28E-012 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 8.069E+008  hours   (3.362E+007 days)
        Half-Life from Model Lake : 8.802E+009  hours   (3.668E+008 days)
    
     Removal In Wastewater Treatment:
        Total removal:              40.99  percent
        Total biodegradation:        0.41  percent
        Total sludge adsorption:    40.58  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       8.05e-006       11.2         1000       
       Water     8.19            1.44e+003    1000       
       Soil      87.6            2.88e+003    1000       
       Sediment  4.18            1.3e+004     0          
         Persistence Time: 2.98e+003 hr
    
    
    
    
                        

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