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Search term: MF = 'C_{13}H_{18}N_{2}O_{2}S'
ChemSpider 2D Image | N-(5-Acetyl-4-methyl-1,3-thiazol-2-yl)-N-cyclopropylbutanamide | C13H18N2O2S

N-(5-Acetyl-4-methyl-1,3-thiazol-2-yl)-N-cyclopropylbutanamide

  • Molecular FormulaC13H18N2O2S
  • Average mass266.359 Da
  • Monoisotopic mass266.108887 Da
  • ChemSpider ID12546332

More details:

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

938014-02-9 [RN]
Butanamide, N-(5-acetyl-4-methyl-2-thiazolyl)-N-cyclopropyl- [ACD/Index Name]
N-(5-Acetyl-4-methyl-1,3-thiazol-2-yl)-N-cyclopropylbutanamid [German] [ACD/IUPAC Name]
N-(5-Acetyl-4-methyl-1,3-thiazol-2-yl)-N-cyclopropylbutanamide [ACD/IUPAC Name]
N-(5-Acétyl-4-méthyl-1,3-thiazol-2-yl)-N-cyclopropylbutanamide [French] [ACD/IUPAC Name]
AGN-PC-02GLF3
AKOS005167805
MCULE-2946192116
MFCD08553881
MolPort-002-768-211
More...

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 395.8±34.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.6±3.0 kJ/mol
    Flash Point: 193.2±25.7 °C
    Index of Refraction: 1.599
    Molar Refractivity: 73.0±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.49
    ACD/LogD (pH 5.5): 2.02
    ACD/BCF (pH 5.5): 20.23
    ACD/KOC (pH 5.5): 299.43
    ACD/LogD (pH 7.4): 2.02
    ACD/BCF (pH 7.4): 20.24
    ACD/KOC (pH 7.4): 299.61
    Polar Surface Area: 79 Å2
    Polarizability: 28.9±0.5 10-24cm3
    Surface Tension: 54.5±3.0 dyne/cm
    Molar Volume: 213.9±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) =  3.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  394.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  162.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.44E-007  (Modified Grain method)
    Subcooled liquid VP: 1.16E-005 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):  23.76
       log Kow used: 3.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1293.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.47E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.549E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.40  (KowWin est)
  Log Kaw used:  -10.996  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.396
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8924
   Biowin2 (Non-Linear Model)     :   0.8851
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4590  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5781  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3571
   Biowin6 (MITI Non-Linear Model):   0.1306
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8032
 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):  0.00155 Pa (1.16E-005 mm Hg)
  Log Koa (Koawin est  ): 14.396
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00194 
       Octanol/air (Koa) model:  61.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0655 
       Mackay model           :  0.134 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.6067 E-12 cm3/molecule-sec
      Half-Life =     1.619 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.428 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  32.13
      Log Koc:  1.507 

 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 = 1.081 (BCF = 12.04)
       log Kow used: 3.40 (estimated)

 Volatilization from Water:
    Henry LC:  2.47E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.869E+009  hours   (1.612E+008 days)
    Half-Life from Model Lake :  4.22E+010  hours   (1.758E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              10.95  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.78  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       2e-006          38.9         1000       
   Water     11.8            900          1000       
   Soil      87.6            1.8e+003     1000       
   Sediment  0.674           8.1e+003     0          
     Persistence Time: 1.83e+003 hr

    Click to predict properties on the Chemicalize site


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