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Search term: MF = 'C_{5}H_{7}N_{3}OS'
ChemSpider 2D Image | 2-(2-aminothiazol-4-yl)acetamide | C5H7N3OS

2-(2-aminothiazol-4-yl)acetamide

  • Molecular FormulaC5H7N3OS
  • Average mass157.194 Da
  • Monoisotopic mass157.030975 Da
  • ChemSpider ID5419793

More details:

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

2-(2-Amino-1,3-thiazol-4-yl)acetamid [German] [ACD/IUPAC Name]
2-(2-Amino-1,3-thiazol-4-yl)acetamide [ACD/IUPAC Name]
2-(2-Amino-1,3-thiazol-4-yl)acétamide [French] [ACD/IUPAC Name]
2-(2-aminothiazol-4-yl)acetamide
2-(2-Amino-thiazol-4-yl)-acetamide
220041-33-8 [RN]
4-Thiazoleacetamide, 2-amino- [ACD/Index Name]
[220041-33-8] [RN]
2-(2-Amino-thiazol-4-yl)acetamide
2-Amino-4-thiazoleacetamide
More...

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

MFCD07689461 [DBID]
ZINC03888968 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 464.0±28.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.5±3.0 kJ/mol
    Flash Point: 234.4±24.0 °C
    Index of Refraction: 1.664
    Molar Refractivity: 40.1±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 4
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: -1.39
    ACD/LogD (pH 5.5): -0.72
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 9.65
    ACD/LogD (pH 7.4): -0.71
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 9.80
    Polar Surface Area: 110 Å2
    Polarizability: 15.9±0.5 10-24cm3
    Surface Tension: 78.1±3.0 dyne/cm
    Molar Volume: 108.0±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) =  -0.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  363.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  148.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.52E-006  (Modified Grain method)
    Subcooled liquid VP: 6.37E-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):  1.171e+004
       log Kow used: -0.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.27E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.217E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.62  (KowWin est)
  Log Kaw used:  -14.032  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.412
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7038
   Biowin2 (Non-Linear Model)     :   0.8945
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5878  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6495  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1660
   Biowin6 (MITI Non-Linear Model):   0.0865
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2268
 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):  0.00849 Pa (6.37E-005 mm Hg)
  Log Koa (Koawin est  ): 13.412
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000353 
       Octanol/air (Koa) model:  6.34 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0126 
       Mackay model           :  0.0275 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.3999 E-12 cm3/molecule-sec
      Half-Life =     1.273 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.280 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.02 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  33.46
      Log Koc:  1.525 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.62 (estimated)

 Volatilization from Water:
    Henry LC:  2.27E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.234E+012  hours   (1.347E+011 days)
    Half-Life from Model Lake : 3.528E+013  hours   (1.47E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       3.23e-009       30.6         1000       
   Water     46.3            900          1000       
   Soil      53.6            1.8e+003     1000       
   Sediment  0.089           8.1e+003     0          
     Persistence Time: 975 hr

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