ChemSpider 2D Image | N-(5-Methyl-1,2-oxazol-3-yl)-2-(2-pyrimidinylsulfanyl)acetamide | C10H10N4O2S

N-(5-Methyl-1,2-oxazol-3-yl)-2-(2-pyrimidinylsulfanyl)acetamide

  • Molecular FormulaC10H10N4O2S
  • Average mass250.277 Da
  • Monoisotopic mass250.052444 Da
  • ChemSpider ID504691

More details:

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

Acetamide, N-(5-methyl-3-isoxazolyl)-2-(2-pyrimidinylthio)- [ACD/Index Name]
N-(5-Methyl-1,2-oxazol-3-yl)-2-(2-pyrimidinylsulfanyl)acetamid [German] [ACD/IUPAC Name]
N-(5-Methyl-1,2-oxazol-3-yl)-2-(2-pyrimidinylsulfanyl)acetamide [ACD/IUPAC Name]
N-(5-Méthyl-1,2-oxazol-3-yl)-2-(2-pyrimidinylsulfanyl)acétamide [French] [ACD/IUPAC Name]
351061-89-7 [RN]
Acetamide, N-(5-methyl-2-isoxazolyl)-2-(2-pyrimidylthio)-
N-(5-methyl-1,2-oxazol-3-yl)-2-(pyrimidin-2-ylsulfanyl)acetamide
N-(5-methyl-1,2-oxazol-3-yl)-2-pyrimidin-2-ylsulfanylacetamide
N-(5-Methyl-3-isoxazolyl)-2-(2-pyrimidinylsulfanyl)acetamide
N-(5-methyl-3-isoxazolyl)-2-(2-pyrimidinylthio)acetamide
More...

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

A2333/0098454 [DBID]
BAS 02505041 [DBID]
MLS000526287 [DBID]
SMR000116761 [DBID]
ZINC02491573 [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: 509.7±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.0±3.0 kJ/mol
Flash Point: 262.1±27.3 °C
Index of Refraction: 1.622
Molar Refractivity: 63.0±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.34
ACD/LogD (pH 5.5): 0.79
ACD/BCF (pH 5.5): 2.35
ACD/KOC (pH 5.5): 64.09
ACD/LogD (pH 7.4): 0.79
ACD/BCF (pH 7.4): 2.35
ACD/KOC (pH 7.4): 64.08
Polar Surface Area: 106 Å2
Polarizability: 25.0±0.5 10-24cm3
Surface Tension: 73.4±5.0 dyne/cm
Molar Volume: 178.9±5.0 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) =  0.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  431.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.47E-008  (Modified Grain method)
    Subcooled liquid VP: 1.44E-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):  914.4
       log Kow used: 0.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7913e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.22E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.250E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.12  (KowWin est)
  Log Kaw used:  -12.881  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.001
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8932
   Biowin2 (Non-Linear Model)     :   0.9384
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5170  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6235  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2179
   Biowin6 (MITI Non-Linear Model):   0.0694
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4593
 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):  0.000192 Pa (1.44E-006 mm Hg)
  Log Koa (Koawin est  ): 13.001
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0156 
       Octanol/air (Koa) model:  2.46 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.361 
       Mackay model           :  0.556 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 158.3627 E-12 cm3/molecule-sec
      Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.810 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.458 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  281.9
      Log Koc:  2.450 

 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: 0.12 (estimated)

 Volatilization from Water:
    Henry LC:  3.22E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.877E+011  hours   (1.199E+010 days)
    Half-Life from Model Lake : 3.138E+012  hours   (1.308E+011 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       7.82e-008       1.62         1000       
   Water     45.6            900          1000       
   Soil      54.3            1.8e+003     1000       
   Sediment  0.0886          8.1e+003     0          
     Persistence Time: 984 hr

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