ChemSpider 2D Image | N-[5-(3-Chlorobenzyl)-1,3-thiazol-2-yl]cyclohexanecarboxamide | C17H19ClN2OS

N-[5-(3-Chlorobenzyl)-1,3-thiazol-2-yl]cyclohexanecarboxamide

  • Molecular FormulaC17H19ClN2OS
  • Average mass334.864 Da
  • Monoisotopic mass334.090668 Da
  • ChemSpider ID2158875

More details:

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

Cyclohexanecarboxamide, N-[5-[(3-chlorophenyl)methyl]-2-thiazolyl]- [ACD/Index Name]
N-[5-(3-Chlorbenzyl)-1,3-thiazol-2-yl]cyclohexancarboxamid [German] [ACD/IUPAC Name]
N-[5-(3-Chlorobenzyl)-1,3-thiazol-2-yl]cyclohexanecarboxamide [ACD/IUPAC Name]
N-[5-(3-Chlorobenzyl)-1,3-thiazol-2-yl]cyclohexanecarboxamide [French] [ACD/IUPAC Name]
305376-68-5 [RN]
Cyclohexanecarboxylic acid [5-(3-chloro-benzyl)-thiazol-2-yl]-amide
N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]cyclohexanecarboxamide
N-{5-[(3-chlorophenyl)methyl](1,3-thiazol-2-yl)}cyclohexylcarboxamide

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

ZINC04159820 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.629
    Molar Refractivity: 92.1±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.40
    ACD/LogD (pH 5.5): 4.84
    ACD/BCF (pH 5.5): 2807.00
    ACD/KOC (pH 5.5): 10221.65
    ACD/LogD (pH 7.4): 4.82
    ACD/BCF (pH 7.4): 2650.73
    ACD/KOC (pH 7.4): 9652.61
    Polar Surface Area: 70 Å2
    Polarizability: 36.5±0.5 10-24cm3
    Surface Tension: 58.2±3.0 dyne/cm
    Molar Volume: 259.1±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) =  6.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  494.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.04E-010  (Modified Grain method)
    Subcooled liquid VP: 3.73E-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):  0.05532
       log Kow used: 6.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0278 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.27E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.218E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.02  (KowWin est)
  Log Kaw used:  -10.667  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.687
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6705
   Biowin2 (Non-Linear Model)     :   0.3791
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1235  (months      )
   Biowin4 (Primary Survey Model) :   3.3362  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0548
   Biowin6 (MITI Non-Linear Model):   0.0071
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2936
 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):  4.97E-006 Pa (3.73E-008 mm Hg)
  Log Koa (Koawin est  ): 16.687
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.603 
       Octanol/air (Koa) model:  1.19E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.956 
       Mackay model           :  0.98 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.5633 E-12 cm3/molecule-sec
      Half-Life =     0.496 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.952 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.968 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.327E+004
      Log Koc:  4.726 

 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 = 3.935 (BCF = 8601)
       log Kow used: 6.02 (estimated)

 Volatilization from Water:
    Henry LC:  5.27E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.033E+009  hours   (8.471E+007 days)
    Half-Life from Model Lake : 2.218E+010  hours   (9.241E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              92.24  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.47  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       4.63e-005       11.9         1000       
   Water     2.35            1.44e+003    1000       
   Soil      50              2.88e+003    1000       
   Sediment  47.6            1.3e+004     0          
     Persistence Time: 5.26e+003 hr

    Click to predict properties on the Chemicalize site


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