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Search term: MF = 'C_{20}H_{18}ClN_{3}O'
ChemSpider 2D Image | {4-[(4-Chloro-1H-pyrazol-1-yl)methyl]phenyl}(3,4-dihydro-1(2H)-quinolinyl)methanone | C20H18ClN3O

{4-[(4-Chloro-1H-pyrazol-1-yl)methyl]phenyl}(3,4-dihydro-1(2H)-quinolinyl)methanone

  • Molecular FormulaC20H18ClN3O
  • Average mass351.829 Da
  • Monoisotopic mass351.113831 Da
  • ChemSpider ID3346882

More details:

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

{4-[(4-Chlor-1H-pyrazol-1-yl)methyl]phenyl}(3,4-dihydro-1(2H)-chinolinyl)methanon [German] [ACD/IUPAC Name]
{4-[(4-Chloro-1H-pyrazol-1-yl)méthyl]phényl}(3,4-dihydro-1(2H)-quinoléinyl)méthanone [French] [ACD/IUPAC Name]
{4-[(4-Chloro-1H-pyrazol-1-yl)methyl]phenyl}(3,4-dihydro-1(2H)-quinolinyl)methanone [ACD/IUPAC Name]
Methanone, [4-[(4-chloro-1H-pyrazol-1-yl)methyl]phenyl](3,4-dihydro-1(2H)-quinolinyl)- [ACD/Index Name]
[4-(4-Chloro-pyrazol-1-ylmethyl)-phenyl]-(3,4-dihydro-2H-quinolin-1-yl)-methanone
[4-[(4-chloropyrazol-1-yl)methyl]phenyl]-(3,4-dihydro-2H-quinolin-1-yl)methanone
{4-[(4-chloro-1H-pyrazol-1-yl)methyl]phenyl}(3,4-dihydroquinolin-1(2H)-yl)methanone
1-{4-[(4-chloro-1H-pyrazol-1-yl)methyl]benzoyl}-1,2,3,4-tetrahydroquinoline
514817-82-4 [RN]
AC1N4T2S
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 563.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.7±3.0 kJ/mol
    Flash Point: 294.6±30.1 °C
    Index of Refraction: 1.660
    Molar Refractivity: 100.9±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.62
    ACD/LogD (pH 5.5): 4.10
    ACD/BCF (pH 5.5): 773.02
    ACD/KOC (pH 5.5): 4064.15
    ACD/LogD (pH 7.4): 4.10
    ACD/BCF (pH 7.4): 773.03
    ACD/KOC (pH 7.4): 4064.16
    Polar Surface Area: 38 Å2
    Polarizability: 40.0±0.5 10-24cm3
    Surface Tension: 50.9±7.0 dyne/cm
    Molar Volume: 273.3±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) =  4.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  488.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.18E-010  (Modified Grain method)
    Subcooled liquid VP: 5.29E-008 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):  1.018
       log Kow used: 4.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.87202 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.41E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.810E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.42  (KowWin est)
  Log Kaw used:  -9.239  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.659
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6624
   Biowin2 (Non-Linear Model)     :   0.3242
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0860  (months      )
   Biowin4 (Primary Survey Model) :   3.3117  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1915
   Biowin6 (MITI Non-Linear Model):   0.0039
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4575
 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):  7.05E-006 Pa (5.29E-008 mm Hg)
  Log Koa (Koawin est  ): 13.659
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.425 
       Octanol/air (Koa) model:  11.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.939 
       Mackay model           :  0.971 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.0746 E-12 cm3/molecule-sec
      Half-Life =     0.202 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.418 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.955 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.112E+004
      Log Koc:  4.046 

 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 = 2.702 (BCF = 503.4)
       log Kow used: 4.42 (estimated)

 Volatilization from Water:
    Henry LC:  1.41E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.789E+007  hours   (3.245E+006 days)
    Half-Life from Model Lake : 8.497E+008  hours   (3.54E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              51.76  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    51.27  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       0.00148         4.84         1000       
   Water     7.89            1.44e+003    1000       
   Soil      85.6            2.88e+003    1000       
   Sediment  6.47            1.3e+004     0          
     Persistence Time: 3.03e+003 hr

    Click to predict properties on the Chemicalize site


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