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ChemSpider 2D Image | 2-{[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]amino}ethanol | C10H19N3O

2-{[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]amino}ethanol

  • Molecular FormulaC10H19N3O
  • Average mass197.277 Da
  • Monoisotopic mass197.152817 Da
  • ChemSpider ID21266979

More details:






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

1172239-19-8 [RN]
2-{[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]amino}ethan-1-ol
2-{[(1-Ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]amino}ethanol [ACD/IUPAC Name]
2-{[(1-Ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]amino}ethanol [German] [ACD/IUPAC Name]
2-{[(1-Éthyl-3,5-diméthyl-1H-pyrazol-4-yl)méthyl]amino}éthanol [French] [ACD/IUPAC Name]
2-{[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]amino}ethanol
Ethanol, 2-[[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]amino]- [ACD/Index Name]
2-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylamino]ethanol
2-{[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]amino}ethan-1-ol
AGN-PC-04Y6GW
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 354.2±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 63.2±3.0 kJ/mol
    Flash Point: 168.0±26.5 °C
    Index of Refraction: 1.540
    Molar Refractivity: 56.4±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 0.52
    ACD/LogD (pH 5.5): -1.91
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.28
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 5.18
    Polar Surface Area: 50 Å2
    Polarizability: 22.4±0.5 10-24cm3
    Surface Tension: 36.5±7.0 dyne/cm
    Molar Volume: 179.9±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) =  0.40
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  328.08  (Adapted Stein & Brown method)
        Melting Pt (deg C):  114.45  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.88E-006  (Modified Grain method)
        Subcooled liquid VP: 2.2E-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):  2.079e+005
           log Kow used: 0.40 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  9.6347e+005 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.54E-012  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  3.596E-012 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  0.40  (KowWin est)
      Log Kaw used:  -10.201  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  10.601
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.0755
       Biowin2 (Non-Linear Model)     :   0.9731
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.7979  (weeks       )
       Biowin4 (Primary Survey Model) :   3.5988  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.4955
       Biowin6 (MITI Non-Linear Model):   0.3425
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.3937
     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):  0.00293 Pa (2.2E-005 mm Hg)
      Log Koa (Koawin est  ): 10.601
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.00102 
           Octanol/air (Koa) model:  0.00979 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.0356 
           Mackay model           :  0.0756 
           Octanol/air (Koa) model:  0.439 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 123.9044 E-12 cm3/molecule-sec
          Half-Life =     0.086 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.036 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.0556 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  28.46
          Log Koc:  1.454 
    
     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: 0.40 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.54E-012 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:  5.34E+008  hours   (2.225E+007 days)
        Half-Life from Model Lake : 5.825E+009  hours   (2.427E+008 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.86  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       3.72e-005       2.07         1000       
       Water     37.7            360          1000       
       Soil      62.2            720          1000       
       Sediment  0.0706          3.24e+003    0          
         Persistence Time: 587 hr
    
    
    
    
                        

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