ChemSpider 2D Image | N-(5-Methyl-4-phenyl-1,3-thiazol-2-yl)hexanamide | C16H20N2OS

N-(5-Methyl-4-phenyl-1,3-thiazol-2-yl)hexanamide

  • Molecular FormulaC16H20N2OS
  • Average mass288.408 Da
  • Monoisotopic mass288.129639 Da
  • ChemSpider ID1380705

More details:

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

Hexanamide, N-(5-methyl-4-phenyl-2-thiazolyl)- [ACD/Index Name]
N-(5-Methyl-4-phenyl-1,3-thiazol-2-yl)hexanamid [German] [ACD/IUPAC Name]
N-(5-Methyl-4-phenyl-1,3-thiazol-2-yl)hexanamide [ACD/IUPAC Name]
N-(5-Méthyl-4-phényl-1,3-thiazol-2-yl)hexanamide [French] [ACD/IUPAC Name]
438453-64-6 [RN]
Hexanoic acid (5-methyl-4-phenyl-thiazol-2-yl)-amide
MFCD01920926

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

AK-968/12865028 [DBID]
ZINC02085853 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.587
    Molar Refractivity: 84.9±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.10
    ACD/LogD (pH 5.5): 4.93
    ACD/BCF (pH 5.5): 3267.49
    ACD/KOC (pH 5.5): 11400.02
    ACD/LogD (pH 7.4): 4.93
    ACD/BCF (pH 7.4): 3250.39
    ACD/KOC (pH 7.4): 11340.35
    Polar Surface Area: 70 Å2
    Polarizability: 33.7±0.5 10-24cm3
    Surface Tension: 46.0±3.0 dyne/cm
    Molar Volume: 252.8±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) =  5.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  473.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.83E-009  (Modified Grain method)
    Subcooled liquid VP: 1.29E-007 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):  0.6016
       log Kow used: 5.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.3118 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.16E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.154E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.13  (KowWin est)
  Log Kaw used:  -10.324  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.454
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1116
   Biowin2 (Non-Linear Model)     :   0.9971
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7531  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8425  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2614
   Biowin6 (MITI Non-Linear Model):   0.0937
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6559
 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):  1.72E-005 Pa (1.29E-007 mm Hg)
  Log Koa (Koawin est  ): 15.454
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.174 
       Octanol/air (Koa) model:  698 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.863 
       Mackay model           :  0.933 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.9945 E-12 cm3/molecule-sec
      Half-Life =     0.823 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.877 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.898 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.564E+004
      Log Koc:  4.194 

 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 = 3.247 (BCF = 1764)
       log Kow used: 5.13 (estimated)

 Volatilization from Water:
    Henry LC:  1.16E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.572E+008  hours   (3.571E+007 days)
    Half-Life from Model Lake : 9.351E+009  hours   (3.896E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              81.42  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.72  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       0.00017         19.8         1000       
   Water     11.9            360          1000       
   Soil      70.1            720          1000       
   Sediment  18              3.24e+003    0          
     Persistence Time: 938 hr

    Click to predict properties on the Chemicalize site


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