ChemSpider 2D Image | 2-Methyl-N-(5-nitro-1,3-thiazol-2-yl)pentanamide | C9H13N3O3S

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

  • Molecular FormulaC9H13N3O3S
  • Average mass243.283 Da
  • Monoisotopic mass243.067764 Da
  • ChemSpider ID2397343

More details:

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

2-Methyl-N-(5-nitro-1,3-thiazol-2-yl)pentanamid [German] [ACD/IUPAC Name]
2-Methyl-N-(5-nitro-1,3-thiazol-2-yl)pentanamide [ACD/IUPAC Name]
2-Méthyl-N-(5-nitro-1,3-thiazol-2-yl)pentanamide [French] [ACD/IUPAC Name]
Pentanamide, 2-methyl-N-(5-nitro-2-thiazolyl)- [ACD/Index Name]
2-methyl-N-(5-nitro(1,3-thiazol-2-yl))pentanamide
2-Methyl-pentanoic acid (5-nitro-thiazol-2-yl)-amide
349578-85-4 [RN]
AC1MJY4Y
AGN-PC-0KPTG2
AKOS000646518
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 03031562 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.591
    Molar Refractivity: 62.0±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.24
    ACD/LogD (pH 5.5): 2.57
    ACD/BCF (pH 5.5): 52.72
    ACD/KOC (pH 5.5): 594.51
    ACD/LogD (pH 7.4): 2.56
    ACD/BCF (pH 7.4): 51.08
    ACD/KOC (pH 7.4): 575.95
    Polar Surface Area: 116 Å2
    Polarizability: 24.6±0.5 10-24cm3
    Surface Tension: 55.3±3.0 dyne/cm
    Molar Volume: 183.5±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) =  2.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  412.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.28E-007  (Modified Grain method)
    Subcooled liquid VP: 4.19E-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):  68.58
       log Kow used: 2.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1167.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.38E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.975E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.56  (KowWin est)
  Log Kaw used:  -11.658  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.218
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5368
   Biowin2 (Non-Linear Model)     :   0.4346
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4377  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5938  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0154
   Biowin6 (MITI Non-Linear Model):   0.0061
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3143
 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):  0.000559 Pa (4.19E-006 mm Hg)
  Log Koa (Koawin est  ): 14.218
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00537 
       Octanol/air (Koa) model:  40.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.162 
       Mackay model           :  0.301 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.1805 E-12 cm3/molecule-sec
      Half-Life =     1.307 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.690 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.231 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  258.9
      Log Koc:  2.413 

 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 = 1.270 (BCF = 18.62)
       log Kow used: 2.56 (estimated)

 Volatilization from Water:
    Henry LC:  5.38E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.697E+010  hours   (7.073E+008 days)
    Half-Life from Model Lake : 1.852E+011  hours   (7.715E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               3.28  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.17  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       5.49e-007       31.4         1000       
   Water     15.5            900          1000       
   Soil      84.4            1.8e+003     1000       
   Sediment  0.142           8.1e+003     0          
     Persistence Time: 1.67e+003 hr

    Click to predict properties on the Chemicalize site


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