ChemSpider 2D Image | 2-(5-Chloro-2-thienyl)-N-(2-ethylhexyl)-4-quinolinecarboxamide | C22H25ClN2OS

2-(5-Chloro-2-thienyl)-N-(2-ethylhexyl)-4-quinolinecarboxamide

  • Molecular FormulaC22H25ClN2OS
  • Average mass400.965 Da
  • Monoisotopic mass400.137604 Da
  • ChemSpider ID2753414

More details:






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

2-(5-Chlor-2-thienyl)-N-(2-ethylhexyl)-4-chinolincarboxamid [German] [ACD/IUPAC Name]
2-(5-Chloro-2-thiényl)-N-(2-éthylhexyl)-4-quinoléinecarboxamide [French] [ACD/IUPAC Name]
2-(5-Chloro-2-thienyl)-N-(2-ethylhexyl)-4-quinolinecarboxamide [ACD/IUPAC Name]
2-(5-Chloro-2-thienyl)-N-(2-ethylhexyl)quinoline-4-carboxamide
4-Quinolinecarboxamide, 2-(5-chloro-2-thienyl)-N-(2-ethylhexyl)- [ACD/Index Name]
2-(5-chlorothiophen-2-yl)-N-(2-ethylhexyl)quinoline-4-carboxamide
2-(5-Chloro-thiophen-2-yl)-quinoline-4-carboxylic acid (2-ethyl-hexyl)-amide
438618-72-5 [RN]
AC1MR80W
AGN-PC-0KVOSG
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/12516444 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 558.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.1±3.0 kJ/mol
Flash Point: 291.7±30.1 °C
Index of Refraction: 1.599
Molar Refractivity: 116.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 6.73
ACD/LogD (pH 5.5): 6.24
ACD/BCF (pH 5.5): 32699.11
ACD/KOC (pH 5.5): 59300.25
ACD/LogD (pH 7.4): 6.24
ACD/BCF (pH 7.4): 32707.51
ACD/KOC (pH 7.4): 59315.48
Polar Surface Area: 70 Å2
Polarizability: 46.0±0.5 10-24cm3
Surface Tension: 46.4±3.0 dyne/cm
Molar Volume: 339.8±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) =  6.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  579.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.31E-013  (Modified Grain method)
    Subcooled liquid VP: 2.57E-010 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):  0.00353
       log Kow used: 6.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.081267 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.40E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.391E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.95  (KowWin est)
  Log Kaw used:  -11.242  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.192
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6928
   Biowin2 (Non-Linear Model)     :   0.4587
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3506  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5784  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0932
   Biowin6 (MITI Non-Linear Model):   0.0043
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3148
 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):  3.43E-008 Pa (2.57E-010 mm Hg)
  Log Koa (Koawin est  ): 18.192
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  87.5 
       Octanol/air (Koa) model:  3.82E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.5668 E-12 cm3/molecule-sec
      Half-Life =     0.350 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.199 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.88E+006
      Log Koc:  6.274 

 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 = 4.649 (BCF = 4.455e+004)
       log Kow used: 6.95 (estimated)

 Volatilization from Water:
    Henry LC:  1.4E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.374E+009  hours   (3.489E+008 days)
    Half-Life from Model Lake : 9.135E+010  hours   (3.806E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              93.82  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.04  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       0.0027          8.4          1000       
   Water     1.81            900          1000       
   Soil      41              1.8e+003     1000       
   Sediment  57.2            8.1e+003     0          
     Persistence Time: 3.96e+003 hr




                    

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