ChemSpider 2D Image | Alvameline | C9H15N5

Alvameline

  • Molecular FormulaC9H15N5
  • Average mass193.249 Da
  • Monoisotopic mass193.132751 Da
  • ChemSpider ID154980

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

120241-31-8 [RN]
4XFD7B36M6
5-(2-Ethyl-2H-tetrazol-5-yl)-1-methyl-1,2,3,6-tetrahydropyridin [German] [ACD/IUPAC Name]
5-(2-Ethyl-2H-tetrazol-5-yl)-1-methyl-1,2,3,6-tetrahydropyridine [ACD/IUPAC Name]
5-(2-Éthyl-2H-tétrazol-5-yl)-1-méthyl-1,2,3,6-tétrahydropyridine [French] [ACD/IUPAC Name]
Alvamelina [Spanish] [INN]
Alvameline [INN]
Alvaméline [French] [INN]
Alvamelinum [INN]
Pyridine, 3-(2-ethyl-2H-tetrazol-5-yl)-1,2,5,6-tetrahydro-1-methyl- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

7742 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 342.1±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 58.6±3.0 kJ/mol
    Flash Point: 160.7±30.7 °C
    Index of Refraction: 1.640
    Molar Refractivity: 55.6±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.83
    ACD/LogD (pH 5.5): -1.39
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.07
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 21.18
    Polar Surface Area: 47 Å2
    Polarizability: 22.1±0.5 10-24cm3
    Surface Tension: 47.2±7.0 dyne/cm
    Molar Volume: 154.4±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) =  0.41
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  304.56  (Adapted Stein & Brown method)
        Melting Pt (deg C):  114.22  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.000202  (Modified Grain method)
        Subcooled liquid VP: 0.00153 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):  2.144e+005
           log Kow used: 0.41 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1e+006 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   4.77E-009  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.396E-010 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  0.41  (KowWin est)
      Log Kaw used:  -6.710  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  7.120
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.4503
       Biowin2 (Non-Linear Model)     :   0.1236
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.5173  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.2809  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.1680
       Biowin6 (MITI Non-Linear Model):   0.0638
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.8055
     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):  0.204 Pa (0.00153 mm Hg)
      Log Koa (Koawin est  ): 7.120
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.47E-005 
           Octanol/air (Koa) model:  3.24E-006 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.000531 
           Mackay model           :  0.00118 
           Octanol/air (Koa) model:  0.000259 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 175.8792 E-12 cm3/molecule-sec
          Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.730 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
          Half-Life =     0.013 Days (at 7E11 mol/cm3)
          Half-Life =     18.599 Min
       Fraction sorbed to airborne particulates (phi): 0.000853 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  7283
          Log Koc:  3.862 
    
     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: 0.41 (estimated)
    
     Volatilization from Water:
        Henry LC:  4.77E-009 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.706E+005  hours   (7110 days)
        Half-Life from Model Lake : 1.862E+006  hours   (7.756E+004 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       0.0158          0.256        1000       
       Water     50.4            900          1000       
       Soil      49.5            1.8e+003     1000       
       Sediment  0.0992          8.1e+003     0          
         Persistence Time: 661 hr
    
    
    
    
                        

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