Found 1 result

Search term: OGQQDXKQAWKFFF-UHFFFAOYSA-N (Found by synonym)
ChemSpider 2D Image | 5-[(3,5-Dimethyl-1H-pyrazol-1-yl)methyl]-N-ethyl-1,3,4-thiadiazol-2-amine | C10H15N5S

5-[(3,5-Dimethyl-1H-pyrazol-1-yl)methyl]-N-ethyl-1,3,4-thiadiazol-2-amine

  • Molecular FormulaC10H15N5S
  • Average mass237.325 Da
  • Monoisotopic mass237.104813 Da
  • ChemSpider ID4321276

More details:

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

1,3,4-Thiadiazol-2-amine, 5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-ethyl- [ACD/Index Name]
5-[(3,5-Dimethyl-1H-pyrazol-1-yl)methyl]-N-ethyl-1,3,4-thiadiazol-2-amin [German] [ACD/IUPAC Name]
5-[(3,5-Dimethyl-1H-pyrazol-1-yl)methyl]-N-ethyl-1,3,4-thiadiazol-2-amine [ACD/IUPAC Name]
5-[(3,5-Diméthyl-1H-pyrazol-1-yl)méthyl]-N-éthyl-1,3,4-thiadiazol-2-amine [French] [ACD/IUPAC Name]
[5-(3,5-Dimethyl-pyrazol-1-ylmethyl)-[1,3,4]thiadiazol-2-yl]-ethyl-amine
{5-[(3,5-dimethylpyrazolyl)methyl](1,3,4-thiadiazol-2-yl)}ethylamine
5-[(3,5-dimethylpyrazol-1-yl)methyl]-N-ethyl-1,3,4-thiadiazol-2-amine
512815-02-0 [RN]
AC1NP1LV
AGN-PC-0LNG5E
More...

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 387.1±44.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 63.6±3.0 kJ/mol
    Flash Point: 187.9±28.4 °C
    Index of Refraction: 1.675
    Molar Refractivity: 67.0±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.72
    ACD/LogD (pH 5.5): 1.82
    ACD/BCF (pH 5.5): 14.13
    ACD/KOC (pH 5.5): 231.45
    ACD/LogD (pH 7.4): 1.82
    ACD/BCF (pH 7.4): 14.18
    ACD/KOC (pH 7.4): 232.28
    Polar Surface Area: 84 Å2
    Polarizability: 26.5±0.5 10-24cm3
    Surface Tension: 48.9±7.0 dyne/cm
    Molar Volume: 178.1±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) =  1.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  389.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  160.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.04E-007  (Modified Grain method)
    Subcooled liquid VP: 1.5E-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):  1022
       log Kow used: 1.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15762 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.31E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.845E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.68  (KowWin est)
  Log Kaw used:  -10.025  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.705
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5102
   Biowin2 (Non-Linear Model)     :   0.2471
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3901  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2599  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0663
   Biowin6 (MITI Non-Linear Model):   0.0111
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3416
 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):  0.002 Pa (1.5E-005 mm Hg)
  Log Koa (Koawin est  ): 11.705
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0015 
       Octanol/air (Koa) model:  0.124 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0514 
       Mackay model           :  0.107 
       Octanol/air (Koa) model:  0.909 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 210.0595 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.611 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0793 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  75.68
      Log Koc:  1.879 

 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 = 0.593 (BCF = 3.919)
       log Kow used: 1.68 (estimated)

 Volatilization from Water:
    Henry LC:  2.31E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.905E+008  hours   (1.627E+007 days)
    Half-Life from Model Lake : 4.259E+009  hours   (1.775E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.04  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.94  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       2.66e-005       1.22         1000       
   Water     29.3            900          1000       
   Soil      70.6            1.8e+003     1000       
   Sediment  0.0833          8.1e+003     0          
     Persistence Time: 1.26e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement