ChemSpider 2D Image | N-[3-(6-Methyl-5,6-dihydro[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)phenyl]acetamide | C13H14N4OS

N-[3-(6-Methyl-5,6-dihydro[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)phenyl]acetamide

  • Molecular FormulaC13H14N4OS
  • Average mass274.341 Da
  • Monoisotopic mass274.088837 Da
  • ChemSpider ID2247924

More details:

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

Acetamide, N-[3-(5,6-dihydro-6-methylthiazolo[2,3-c]-1,2,4-triazol-3-yl)phenyl]- [ACD/Index Name]
N-[3-(6-Methyl-5,6-dihydro[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)phenyl]acetamid [German] [ACD/IUPAC Name]
N-[3-(6-Methyl-5,6-dihydro[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)phenyl]acetamide [ACD/IUPAC Name]
N-[3-(6-Méthyl-5,6-dihydro[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)phényl]acétamide [French] [ACD/IUPAC Name]
Acetamide, N-[3-(5,6-dihydro-6-methylthiazolo[2,3-c][1,2,4]triazol-3-yl)phenyl]-
MFCD05859441
N-(3-{6-methyl-5H,6H-[1,2,4]triazolo[3,4-b][1,3]thiazol-3-yl}phenyl)acetamide
N-[3-(6-methyl-5,6-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)phenyl]acetamide
N-[3-(6-methyl-5H,6H-1,3-thiazolidino[3,2-d]1,2,4-triazol-3-yl)phenyl]acetamide

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

A3732/0158181 [DBID]
MLS000100001 [DBID]
SDCCGMLS-0040164.P002 [DBID]
SMR000081654 [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: 1.728
Molar Refractivity: 76.2±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.79
ACD/LogD (pH 5.5): 1.72
ACD/BCF (pH 5.5): 12.03
ACD/KOC (pH 5.5): 206.48
ACD/LogD (pH 7.4): 1.72
ACD/BCF (pH 7.4): 12.03
ACD/KOC (pH 7.4): 206.52
Polar Surface Area: 85 Å2
Polarizability: 30.2±0.5 10-24cm3
Surface Tension: 56.8±7.0 dyne/cm
Molar Volume: 191.4±7.0 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) =  2.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  474.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.68E-009  (Modified Grain method)
    Subcooled liquid VP: 1.2E-007 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):  275.6
       log Kow used: 2.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  741.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.89E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.200E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.10  (KowWin est)
  Log Kaw used:  -11.699  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.799
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8271
   Biowin2 (Non-Linear Model)     :   0.8587
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5387  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6574  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0885
   Biowin6 (MITI Non-Linear Model):   0.0202
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3532
 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):  1.6E-005 Pa (1.2E-007 mm Hg)
  Log Koa (Koawin est  ): 13.799
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.188 
       Octanol/air (Koa) model:  15.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.871 
       Mackay model           :  0.938 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.5869 E-12 cm3/molecule-sec
      Half-Life =     0.309 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.711 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.904 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7769
      Log Koc:  3.890 

 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 = 0.920 (BCF = 8.318)
       log Kow used: 2.10 (estimated)

 Volatilization from Water:
    Henry LC:  4.89E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.983E+010  hours   (8.263E+008 days)
    Half-Life from Model Lake : 2.163E+011  hours   (9.014E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.35  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.25  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       4.9e-006        7.42         1000       
   Water     21.3            900          1000       
   Soil      78.6            1.8e+003     1000       
   Sediment  0.093           8.1e+003     0          
     Persistence Time: 1.47e+003 hr

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