ChemSpider 2D Image | N-(5-Methyl-4-phenyl-1,3-thiazol-2-yl)octanamide | C18H24N2OS

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

  • Molecular FormulaC18H24N2OS
  • Average mass316.461 Da
  • Monoisotopic mass316.160919 Da
  • ChemSpider ID1378778

More details:

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

N-(5-Methyl-4-phenyl-1,3-thiazol-2-yl)octanamid [German] [ACD/IUPAC Name]
N-(5-Methyl-4-phenyl-1,3-thiazol-2-yl)octanamide [ACD/IUPAC Name]
N-(5-Méthyl-4-phényl-1,3-thiazol-2-yl)octanamide [French] [ACD/IUPAC Name]
Octanamide, N-(5-methyl-4-phenyl-2-thiazolyl)- [ACD/Index Name]
352678-80-9 [RN]
AC1LWYTU
AGN-PC-0K8RE0
AKOS003254095
MCULE-4421673614
MFCD01343464
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/11987428 [DBID]
ZINC02081868 [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: 1.573
    Molar Refractivity: 94.2±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 6.17
    ACD/LogD (pH 5.5): 5.96
    ACD/BCF (pH 5.5): 19854.55
    ACD/KOC (pH 5.5): 41478.19
    ACD/LogD (pH 7.4): 5.96
    ACD/BCF (pH 7.4): 19779.68
    ACD/KOC (pH 7.4): 41321.78
    Polar Surface Area: 70 Å2
    Polarizability: 37.3±0.5 10-24cm3
    Surface Tension: 44.5±3.0 dyne/cm
    Molar Volume: 285.8±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) =  6.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  496.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.55E-010  (Modified Grain method)
    Subcooled liquid VP: 3.35E-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):  0.05978
       log Kow used: 6.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.21391 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.04E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.473E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.11  (KowWin est)
  Log Kaw used:  -10.079  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.189
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0982
   Biowin2 (Non-Linear Model)     :   0.9956
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6911  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8020  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2767
   Biowin6 (MITI Non-Linear Model):   0.0980
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6039
 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):  4.47E-006 Pa (3.35E-008 mm Hg)
  Log Koa (Koawin est  ): 16.189
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.672 
       Octanol/air (Koa) model:  3.79E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.96 
       Mackay model           :  0.982 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.8206 E-12 cm3/molecule-sec
      Half-Life =     0.676 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.113 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.971 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.321E+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 = 4.003 (BCF = 1.007e+004)
       log Kow used: 6.11 (estimated)

 Volatilization from Water:
    Henry LC:  2.04E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.106E+008  hours   (2.127E+007 days)
    Half-Life from Model Lake :  5.57E+009  hours   (2.321E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              92.57  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.80  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       0.000299        16.2         1000       
   Water     2.95            900          1000       
   Soil      47              1.8e+003     1000       
   Sediment  50              8.1e+003     0          
     Persistence Time: 3.49e+003 hr

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