Found 15422 results

Search term: MF = 'C_{13}H_{15}N_{3}O_{2}S'
ChemSpider 2D Image | K858 | C13H15N3O2S

K858

  • Molecular FormulaC13H15N3O2S
  • Average mass277.342 Da
  • Monoisotopic mass277.088501 Da
  • ChemSpider ID2203440

More details:

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

72926-24-0 [RN]
Acetamide, N-(4-acetyl-4,5-dihydro-5-methyl-5-phenyl-1,3,4-thiadiazol-2-yl)- [ACD/Index Name]
K 858
k-858
K858
MFCD00181155 [MDL number]
N-(4-Acetyl-4,5-dihydro-5-methyl-5-phenyl-1,3,4-thiadia zol-2-yl)acetamide
N-(4-acetyl-5-methyl-5-phenyl-1,3,4-thiadiazol-2-yl)acetamide
N-(4-Acetyl-5-methyl-5-phenyl-4,5-dihydro-1,3,4-thiadiazol-2-yl)acetamid [German] [ACD/IUPAC Name]
N-(4-Acetyl-5-methyl-5-phenyl-4,5-dihydro-1,3,4-thiadiazol-2-yl)acetamide [ACD/IUPAC Name]
More...

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

BAS 06574958 [DBID]
BIM-0027585.P001 [DBID]
CBMicro_027811 [DBID]
MLS000557730 [DBID]
SMR000178414 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      ATPase Tocris Bioscience 3703
      ATPases/GTPases Tocris Bioscience 3703
      Cell Biology Tocris Bioscience 3703
      Cell Cycle/DNA Damage; MedChem Express HY-19966
      Cytoskeleton and Motor Proteins Tocris Bioscience 3703
      Enzymes Tocris Bioscience 3703
      Kinesin Tocris Bioscience 3703
      Ksp MedChem Express HY-19966
      Selective ATP-uncompetitive mitotic kinesin Eg5 inhibitor Tocris Bioscience 3703
      Selective ATP-uncompetitive mitotic kinesin Eg5 inhibitor (IC50 = 1.3 ?M). Induces mitotic arrest, caspase-3 activation and cell growth inhibition in HCT116 cells. Displays no effect on microtubule dy namics. Preferentially induces mitotic arrest in cancer cells. Tocris Bioscience 3703
      Selective ATP-uncompetitive mitotic kinesin Eg5 inhibitor (IC50 = 1.3 ?M). Induces mitotic arrest, caspase-3 activation and cell growth inhibition in HCT116 cells. Displays no effect on microtubule dynamics. Preferentially induces mitotic arrest in cancer cells. Tocris Bioscience 3703
      Selective ATP-uncompetitive mitotic kinesin Eg5 inhibitor (IC50 = 1.3 muM). Induces mitotic arrest, caspase-3 activation and cell growth inhibition in HCT116 cells. Displays no effect on microtubule dynamics. Preferentially induces mitotic arrest in cancer cells. Tocris Bioscience 3703

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: 1.627
Molar Refractivity: 76.9±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.05
ACD/LogD (pH 5.5): 1.12
ACD/BCF (pH 5.5): 4.17
ACD/KOC (pH 5.5): 96.72
ACD/LogD (pH 7.4): 1.09
ACD/BCF (pH 7.4): 3.93
ACD/KOC (pH 7.4): 91.19
Polar Surface Area: 87 Å2
Polarizability: 30.5±0.5 10-24cm3
Surface Tension: 48.8±7.0 dyne/cm
Molar Volume: 217.0±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) =  1.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  468.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.63E-009  (Modified Grain method)
    Subcooled liquid VP: 1.74E-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):  1897
       log Kow used: 1.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10994 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.17E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.059E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.10  (KowWin est)
  Log Kaw used:  -9.598  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.698
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7698
   Biowin2 (Non-Linear Model)     :   0.8627
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3420  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5045  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1236
   Biowin6 (MITI Non-Linear Model):   0.0283
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5637
 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):  2.32E-005 Pa (1.74E-007 mm Hg)
  Log Koa (Koawin est  ): 10.698
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.129 
       Octanol/air (Koa) model:  0.0122 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.824 
       Mackay model           :  0.912 
       Octanol/air (Koa) model:  0.495 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.8670 E-12 cm3/molecule-sec
      Half-Life =     0.398 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.777 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.868 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3174
      Log Koc:  3.502 

 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 = 0.149 (BCF = 1.41)
       log Kow used: 1.10 (estimated)

 Volatilization from Water:
    Henry LC:  6.17E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.58E+008  hours   (6.585E+006 days)
    Half-Life from Model Lake : 1.724E+009  hours   (7.183E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       0.000603        9.55         1000       
   Water     39.4            900          1000       
   Soil      60.5            1.8e+003     1000       
   Sediment  0.0852          8.1e+003     0          
     Persistence Time: 1.07e+003 hr

Click to predict properties on the Chemicalize site


Advertisement