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ChemSpider 2D Image | 2-(1-Chloroethyl)-4-hydroxy-N-(1,3-thiazol-2-yl)-8-(trifluoromethyl)-3-quinolinecarboxamide | C16H11ClF3N3O2S

2-(1-Chloroethyl)-4-hydroxy-N-(1,3-thiazol-2-yl)-8-(trifluoromethyl)-3-quinolinecarboxamide

  • Molecular FormulaC16H11ClF3N3O2S
  • Average mass401.791 Da
  • Monoisotopic mass401.021271 Da
  • ChemSpider ID10529880

More details:

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

2-(1-Chlorethyl)-4-hydroxy-N-(1,3-thiazol-2-yl)-8-(trifluormethyl)-3-chinolincarboxamid [German] [ACD/IUPAC Name]
2-(1-Chloroéthyl)-4-hydroxy-N-(1,3-thiazol-2-yl)-8-(trifluorométhyl)-3-quinoléinecarboxamide [French] [ACD/IUPAC Name]
2-(1-Chloroethyl)-4-hydroxy-N-(1,3-thiazol-2-yl)-8-(trifluoromethyl)-3-quinolinecarboxamide [ACD/IUPAC Name]
2-(1-chloroethyl)-4-hydroxy-N-(1,3-thiazol-2-yl)-8-(trifluoromethyl)quinoline-3-carboxamide
3-Quinolinecarboxamide, 2-(1-chloroethyl)-4-hydroxy-N-2-thiazolyl-8-(trifluoromethyl)- [ACD/Index Name]
2-(1-Chloro-ethyl)-4-hydroxy-8-trifluoromethyl-quinoline-3-carboxylic acid thiazol-2-ylamide

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.662
Molar Refractivity: 94.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.24
ACD/LogD (pH 5.5): 3.03
ACD/BCF (pH 5.5): 47.33
ACD/KOC (pH 5.5): 186.76
ACD/LogD (pH 7.4): 1.35
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.88
Polar Surface Area: 103 Å2
Polarizability: 37.5±0.5 10-24cm3
Surface Tension: 59.2±3.0 dyne/cm
Molar Volume: 255.2±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) =  5.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  545.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.13E-012  (Modified Grain method)
    Subcooled liquid VP: 2.01E-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):  0.0762
       log Kow used: 5.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.32932 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols
       Benzyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.52E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.840E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.38  (KowWin est)
  Log Kaw used:  -14.574  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.954
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2504
   Biowin2 (Non-Linear Model)     :   0.0013
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6273  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1382  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2074
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1894
 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):  2.68E-008 Pa (2.01E-010 mm Hg)
  Log Koa (Koawin est  ): 19.954
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  112 
       Octanol/air (Koa) model:  2.21E+007 
   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 =  13.3613 E-12 cm3/molecule-sec
      Half-Life =     0.801 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.606 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  1.355E+005
      Log Koc:  5.132 

 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 = 3.441 (BCF = 2762)
       log Kow used: 5.38 (estimated)

 Volatilization from Water:
    Henry LC:  6.52E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   1.8E+013  hours   (7.5E+011 days)
    Half-Life from Model Lake : 1.964E+014  hours   (8.182E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              86.57  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    85.83  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       5.74e-007       19.2         1000       
   Water     2.2             4.32e+003    1000       
   Soil      73.9            8.64e+003    1000       
   Sediment  23.9            3.89e+004    0          
     Persistence Time: 1.07e+004 hr

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