ChemSpider 2D Image | 3-Methyl-N-(5-nitro-1,3-thiazol-2-yl)butanamide | C8H11N3O3S

3-Methyl-N-(5-nitro-1,3-thiazol-2-yl)butanamide

  • Molecular FormulaC8H11N3O3S
  • Average mass229.256 Da
  • Monoisotopic mass229.052109 Da
  • ChemSpider ID3037596

More details:

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

3-Methyl-N-(5-nitro-1,3-thiazol-2-yl)butanamid [German] [ACD/IUPAC Name]
3-Methyl-N-(5-nitro-1,3-thiazol-2-yl)butanamide [ACD/IUPAC Name]
3-Méthyl-N-(5-nitro-1,3-thiazol-2-yl)butanamide [French] [ACD/IUPAC Name]
Butanamide, 3-methyl-N-(5-nitro-2-thiazolyl)- [ACD/Index Name]
3-methyl-N-(5-nitro(1,3-thiazol-2-yl))butanamide
3-Methyl-N-(5-nitrothiazol-2-yl)butanamide
3-methyl-N-(5-nitrothiazol-2-yl)butyramide
3-Methyl-N-(5-nitro-thiazol-2-yl)-butyramide
89141-64-0 [RN]

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

ZINC04524505 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.604
    Molar Refractivity: 57.4±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.71
    ACD/LogD (pH 5.5): 2.05
    ACD/BCF (pH 5.5): 21.08
    ACD/KOC (pH 5.5): 308.45
    ACD/LogD (pH 7.4): 2.03
    ACD/BCF (pH 7.4): 20.16
    ACD/KOC (pH 7.4): 294.90
    Polar Surface Area: 116 Å2
    Polarizability: 22.8±0.5 10-24cm3
    Surface Tension: 57.9±3.0 dyne/cm
    Molar Volume: 167.0±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) =  2.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  400.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.82E-007  (Modified Grain method)
    Subcooled liquid VP: 8.04E-006 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):  214.8
       log Kow used: 2.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3790.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.05E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.960E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.07  (KowWin est)
  Log Kaw used:  -11.781  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.851
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5435
   Biowin2 (Non-Linear Model)     :   0.4840
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4687  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6140  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0231
   Biowin6 (MITI Non-Linear Model):   0.0059
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3403
 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):  0.00107 Pa (8.04E-006 mm Hg)
  Log Koa (Koawin est  ): 13.851
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0028 
       Octanol/air (Koa) model:  17.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0918 
       Mackay model           :  0.183 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.8262 E-12 cm3/molecule-sec
      Half-Life =     1.212 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.542 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.137 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  131.3
      Log Koc:  2.118 

 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 = 0.892 (BCF = 7.794)
       log Kow used: 2.07 (estimated)

 Volatilization from Water:
    Henry LC:  4.05E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.189E+010  hours   (9.12E+008 days)
    Half-Life from Model Lake : 2.388E+011  hours   (9.949E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.31  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.22  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       4.28e-007       29.1         1000       
   Water     21.8            900          1000       
   Soil      78.1            1.8e+003     1000       
   Sediment  0.0916          8.1e+003     0          
     Persistence Time: 1.46e+003 hr

    Click to predict properties on the Chemicalize site


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