ChemSpider 2D Image | N-(5-Ethyl-4-phenyl-1,3-thiazol-2-yl)cyclohexanecarboxamide | C18H22N2OS

N-(5-Ethyl-4-phenyl-1,3-thiazol-2-yl)cyclohexanecarboxamide

  • Molecular FormulaC18H22N2OS
  • Average mass314.445 Da
  • Monoisotopic mass314.145294 Da
  • ChemSpider ID777018

More details:






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

Cyclohexanecarboxamide, N-(5-ethyl-4-phenyl-2-thiazolyl)- [ACD/Index Name]
N-(5-Ethyl-4-phenyl-1,3-thiazol-2-yl)cyclohexancarboxamid [German] [ACD/IUPAC Name]
N-(5-Ethyl-4-phenyl-1,3-thiazol-2-yl)cyclohexanecarboxamide [ACD/IUPAC Name]
N-(5-Éthyl-4-phényl-1,3-thiazol-2-yl)cyclohexanecarboxamide [French] [ACD/IUPAC Name]
606923-14-2 [RN]
Benzoic acid, 4-(aminomethyl)- (9CI)
Cyclohexanecarboxamide, N-(5-ethyl-4-phenyl-2-thiazolyl)- (9CI)
CYCLOHEXANECARBOXAMIDE,N-(5-ETHYL-4-PHENYL-THIAZOL-2-YL)-
Cyclohexanecarboxylic acid (5-ethyl-4-phenyl-thiazol-2-yl)-amide
cyclohexyl-N-(5-ethyl-4-phenyl(1,3-thiazol-2-yl))carboxamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00463227 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.609
Molar Refractivity: 92.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.57
ACD/LogD (pH 5.5): 4.76
ACD/BCF (pH 5.5): 2426.28
ACD/KOC (pH 5.5): 9210.61
ACD/LogD (pH 7.4): 4.73
ACD/BCF (pH 7.4): 2264.22
ACD/KOC (pH 7.4): 8595.41
Polar Surface Area: 70 Å2
Polarizability: 36.5±0.5 10-24cm3
Surface Tension: 52.9±3.0 dyne/cm
Molar Volume: 265.9±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) =  5.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  501.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.46E-010  (Modified Grain method)
    Subcooled liquid VP: 2.48E-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):  0.08856
       log Kow used: 5.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4162 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.98E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.149E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.92  (KowWin est)
  Log Kaw used:  -10.435  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.355
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9908
   Biowin2 (Non-Linear Model)     :   0.9737
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3972  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5359  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0002
   Biowin6 (MITI Non-Linear Model):   0.0160
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7527
 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):  3.31E-006 Pa (2.48E-008 mm Hg)
  Log Koa (Koawin est  ): 16.355
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.907 
       Octanol/air (Koa) model:  5.56E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.97 
       Mackay model           :  0.986 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.2898 E-12 cm3/molecule-sec
      Half-Life =     0.502 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.029 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.978 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.815E+004
      Log Koc:  4.765 

 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 = 3.860 (BCF = 7240)
       log Kow used: 5.92 (estimated)

 Volatilization from Water:
    Henry LC:  8.98E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.156E+009  hours   (4.817E+007 days)
    Half-Life from Model Lake : 1.261E+010  hours   (5.255E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              91.78  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.01  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       0.00019         12.1         1000       
   Water     3.54            900          1000       
   Soil      50              1.8e+003     1000       
   Sediment  46.4            8.1e+003     0          
     Persistence Time: 3.28e+003 hr




                    

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