ChemSpider 2D Image | 2-Chloro-3-[3-(2-furyl)-1-(methylsulfonyl)-4,5-dihydro-1H-pyrazol-5-yl]-6-methylquinoline | C18H16ClN3O3S

2-Chloro-3-[3-(2-furyl)-1-(methylsulfonyl)-4,5-dihydro-1H-pyrazol-5-yl]-6-methylquinoline

  • Molecular FormulaC18H16ClN3O3S
  • Average mass389.856 Da
  • Monoisotopic mass389.060089 Da
  • ChemSpider ID2941068

More details:

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

2-Chlor-3-[3-(2-furyl)-1-(methylsulfonyl)-4,5-dihydro-1H-pyrazol-5-yl]-6-methylchinolin [German] [ACD/IUPAC Name]
2-Chloro-3-[3-(2-furyl)-1-(méthylsulfonyl)-4,5-dihydro-1H-pyrazol-5-yl]-6-méthylquinoléine [French] [ACD/IUPAC Name]
2-Chloro-3-[3-(2-furyl)-1-(methylsulfonyl)-4,5-dihydro-1H-pyrazol-5-yl]-6-methylquinoline [ACD/IUPAC Name]
Quinoline, 2-chloro-3-[3-(2-furanyl)-4,5-dihydro-1-(methylsulfonyl)-1H-pyrazol-5-yl]-6-methyl- [ACD/Index Name]
2-chloro-3-(3-(furan-2-yl)-1-(methylsulfonyl)-4,5-dihydro-1H-pyrazol-5-yl)-6-methylquinoline
2-Chloro-3-(5-furan-2-yl-2-methanesulfonyl-3,4-dihydro-2H-pyrazol-3-yl)-6-methyl-quinoline
2-chloro-3-[3-(furan-2-yl)-1-(methylsulfonyl)-4,5-dihydro-1H-pyrazol-5-yl]-6-methylquinoline
2-chloro-3-[3-(furan-2-yl)-1-methanesulfonyl-4,5-dihydro-1H-pyrazol-5-yl]-6-methylquinoline
2-chloro-3-[5-(furan-2-yl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]-6-methylquinoline
797799-74-7 [RN]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.5±0.1 g/cm3
    Boiling Point: 556.1±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.8±3.0 kJ/mol
    Flash Point: 290.1±32.9 °C
    Index of Refraction: 1.693
    Molar Refractivity: 100.7±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.55
    ACD/LogD (pH 5.5): 2.71
    ACD/BCF (pH 5.5): 67.57
    ACD/KOC (pH 5.5): 710.15
    ACD/LogD (pH 7.4): 2.71
    ACD/BCF (pH 7.4): 67.57
    ACD/KOC (pH 7.4): 710.15
    Polar Surface Area: 84 Å2
    Polarizability: 39.9±0.5 10-24cm3
    Surface Tension: 55.7±7.0 dyne/cm
    Molar Volume: 262.8±7.0 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) =  4.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  522.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.4E-011  (Modified Grain method)
    Subcooled liquid VP: 7.17E-009 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):  0.441
       log Kow used: 4.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.1127 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.11E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.281E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.57  (KowWin est)
  Log Kaw used:  -7.896  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.466
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4342
   Biowin2 (Non-Linear Model)     :   0.0186
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0562  (months      )
   Biowin4 (Primary Survey Model) :   3.0514  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3321
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7725
 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):  9.56E-007 Pa (7.17E-009 mm Hg)
  Log Koa (Koawin est  ): 12.466
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.14 
       Octanol/air (Koa) model:  0.718 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  0.983 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 121.4211 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.057 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.422E+006
      Log Koc:  6.153 

 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 = 2.820 (BCF = 661.1)
       log Kow used: 4.57 (estimated)

 Volatilization from Water:
    Henry LC:  3.11E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.717E+006  hours   (1.549E+005 days)
    Half-Life from Model Lake : 4.055E+007  hours   (1.69E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              59.66  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    59.11  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       0.0392          2.11         1000       
   Water     10.5            1.44e+003    1000       
   Soil      77.3            2.88e+003    1000       
   Sediment  12.2            1.3e+004     0          
     Persistence Time: 2.07e+003 hr

    Click to predict properties on the Chemicalize site


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