ChemSpider 2D Image | 4-[5-(1H-Pyrazol-1-ylmethyl)-1,3-thiazol-2-yl]morpholine | C11H14N4OS

4-[5-(1H-Pyrazol-1-ylmethyl)-1,3-thiazol-2-yl]morpholine

  • Molecular FormulaC11H14N4OS
  • Average mass250.320 Da
  • Monoisotopic mass250.088837 Da
  • ChemSpider ID1226161

More details:

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

4-[5-(1H-Pyrazol-1-ylmethyl)-1,3-thiazol-2-yl]morpholin [German] [ACD/IUPAC Name]
4-[5-(1H-Pyrazol-1-ylmethyl)-1,3-thiazol-2-yl]morpholine [ACD/IUPAC Name]
4-[5-(1H-Pyrazol-1-ylméthyl)-1,3-thiazol-2-yl]morpholine [French] [ACD/IUPAC Name]
Morpholine, 4-[5-(1H-pyrazol-1-ylmethyl)-2-thiazolyl]- [ACD/Index Name]
4-{5-[(1H-pyrazol-1-yl)methyl]-1,3-thiazol-2-yl}morpholine
477762-17-7 [RN]
MFCD02570849 [MDL number]

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

ZINC01399111 [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: 452.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.2±3.0 kJ/mol
    Flash Point: 227.5±31.5 °C
    Index of Refraction: 1.709
    Molar Refractivity: 68.8±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: -0.68
    ACD/LogD (pH 5.5): 0.86
    ACD/BCF (pH 5.5): 2.55
    ACD/KOC (pH 5.5): 65.12
    ACD/LogD (pH 7.4): 0.92
    ACD/BCF (pH 7.4): 2.97
    ACD/KOC (pH 7.4): 75.77
    Polar Surface Area: 71 Å2
    Polarizability: 27.3±0.5 10-24cm3
    Surface Tension: 60.3±7.0 dyne/cm
    Molar Volume: 176.2±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) =  1.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  372.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  153.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.86E-006  (Modified Grain method)
    Subcooled liquid VP: 3.77E-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):  614.4
       log Kow used: 1.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6545e+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 :   4.93E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.971E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.85  (KowWin est)
  Log Kaw used:  -10.696  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.546
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0758
   Biowin2 (Non-Linear Model)     :   0.0020
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3825  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1888  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0598
   Biowin6 (MITI Non-Linear Model):   0.0128
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3651
 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):  0.00503 Pa (3.77E-005 mm Hg)
  Log Koa (Koawin est  ): 12.546
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000597 
       Octanol/air (Koa) model:  0.863 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0211 
       Mackay model           :  0.0456 
       Octanol/air (Koa) model:  0.986 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 117.4524 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.093 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0333 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  69.76
      Log Koc:  1.844 

 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 = 0.728 (BCF = 5.345)
       log Kow used: 1.85 (estimated)

 Volatilization from Water:
    Henry LC:  4.93E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.879E+009  hours   (7.829E+007 days)
    Half-Life from Model Lake :  2.05E+010  hours   (8.541E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.13  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.03  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       5.13e-006       2.19         1000       
   Water     25.9            900          1000       
   Soil      74              1.8e+003     1000       
   Sediment  0.0851          8.1e+003     0          
     Persistence Time: 1.35e+003 hr

    Click to predict properties on the Chemicalize site


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