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ChemSpider 2D Image | N,N-Diallyl-2-(5-chloro-2-thienyl)-4-quinolinecarboxamide | C20H17ClN2OS

N,N-Diallyl-2-(5-chloro-2-thienyl)-4-quinolinecarboxamide

  • Molecular FormulaC20H17ClN2OS
  • Average mass368.880 Da
  • Monoisotopic mass368.075012 Da
  • ChemSpider ID1028008

More details:

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

4-Quinolinecarboxamide, 2-(5-chloro-2-thienyl)-N,N-di-2-propen-1-yl- [ACD/Index Name]
N,N-Diallyl-2-(5-chlor-2-thienyl)-4-chinolincarboxamid [German] [ACD/IUPAC Name]
N,N-Diallyl-2-(5-chloro-2-thiényl)-4-quinoléinecarboxamide [French] [ACD/IUPAC Name]
N,N-Diallyl-2-(5-chloro-2-thienyl)-4-quinolinecarboxamide [ACD/IUPAC Name]
N,N-Diallyl-2-(5-chloro-2-thienyl)quinoline-4-carboxamide
[2-(5-chloro(2-thienyl))(4-quinolyl)]-N,N-diprop-2-enylcarboxamide
2-(5-chlorothiophen-2-yl)-N,N-bis(prop-2-enyl)quinoline-4-carboxamide
2-(5-chlorothiophen-2-yl)-N,N-di(prop-2-en-1-yl)quinoline-4-carboxamide
2-(5-Chloro-thiophen-2-yl)-quinoline-4-carboxylic acid diallylamide
389079-11-2 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/12118995 [DBID]
ZINC00996652 [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: 547.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.7±3.0 kJ/mol
    Flash Point: 285.2±30.1 °C
    Index of Refraction: 1.641
    Molar Refractivity: 106.4±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.56
    ACD/LogD (pH 5.5): 4.69
    ACD/BCF (pH 5.5): 2174.04
    ACD/KOC (pH 5.5): 8518.04
    ACD/LogD (pH 7.4): 4.69
    ACD/BCF (pH 7.4): 2175.33
    ACD/KOC (pH 7.4): 8523.07
    Polar Surface Area: 61 Å2
    Polarizability: 42.2±0.5 10-24cm3
    Surface Tension: 50.3±3.0 dyne/cm
    Molar Volume: 295.0±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) =  4.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  520.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.35E-011  (Modified Grain method)
    Subcooled liquid VP: 8.19E-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):  0.3799
       log Kow used: 4.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.62729 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.27E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.113E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.80  (KowWin est)
  Log Kaw used:  -11.527  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.327
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5997
   Biowin2 (Non-Linear Model)     :   0.1746
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1232  (months      )
   Biowin4 (Primary Survey Model) :   3.3556  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0590
   Biowin6 (MITI Non-Linear Model):   0.0037
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1912
 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):  1.09E-006 Pa (8.19E-009 mm Hg)
  Log Koa (Koawin est  ): 16.327
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.75 
       Octanol/air (Koa) model:  5.21E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  86.5471 E-12 cm3/molecule-sec
      Half-Life =     0.124 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.483 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.400000 E-17 cm3/molecule-sec
      Half-Life =     0.477 Days (at 7E11 mol/cm3)
      Half-Life =     11.460 Hrs
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.238E+005
      Log Koc:  5.627 

 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 = 2.995 (BCF = 987.9)
       log Kow used: 4.80 (estimated)

 Volatilization from Water:
    Henry LC:  7.27E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.547E+010  hours   (6.445E+008 days)
    Half-Life from Model Lake : 1.687E+011  hours   (7.031E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              70.37  percent
    Total biodegradation:        0.63  percent
    Total sludge adsorption:    69.74  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       4.8e-005        2.36         1000       
   Water     6.87            1.44e+003    1000       
   Soil      79.7            2.88e+003    1000       
   Sediment  13.5            1.3e+004     0          
     Persistence Time: 3.29e+003 hr

    Click to predict properties on the Chemicalize site


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