ChemSpider 2D Image | Ethyl [5-(4-morpholinyl)-1H-tetrazol-1-yl]acetate | C9H15N5O3

Ethyl [5-(4-morpholinyl)-1H-tetrazol-1-yl]acetate

  • Molecular FormulaC9H15N5O3
  • Average mass241.247 Da
  • Monoisotopic mass241.117493 Da
  • ChemSpider ID2977021

More details:






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

[5-(4-Morpholinyl)-1H-tétrazol-1-yl]acétate d'éthyle [French] [ACD/IUPAC Name]
1H-Tetrazole-1-acetic acid, 5-(4-morpholinyl)-, ethyl ester [ACD/Index Name]
Ethyl [5-(4-morpholinyl)-1H-tetrazol-1-yl]acetate [ACD/IUPAC Name]
Ethyl [5-(morpholin-4-yl)-1H-tetrazol-1-yl]acetate
Ethyl-[5-(4-morpholinyl)-1H-tetrazol-1-yl]acetat [German] [ACD/IUPAC Name]
(5-Morpholin-4-yl-tetrazol-1-yl)-acetic acid ethyl ester
681455-16-3 [RN]
AC1MWD9H
AGN-PC-0KZHW5
Ethyl 2-(5-morpholin-4-yltetrazol-1-yl)acetate
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.5±0.1 g/cm3
    Boiling Point: 407.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.9±3.0 kJ/mol
    Flash Point: 200.0±31.5 °C
    Index of Refraction: 1.637
    Molar Refractivity: 59.4±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: -1.15
    ACD/LogD (pH 5.5): -0.52
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 12.44
    ACD/LogD (pH 7.4): -0.52
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 12.44
    Polar Surface Area: 82 Å2
    Polarizability: 23.6±0.5 10-24cm3
    Surface Tension: 57.6±7.0 dyne/cm
    Molar Volume: 165.7±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) =  -0.65
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  349.34  (Adapted Stein & Brown method)
        Melting Pt (deg C):  142.22  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  8.93E-006  (Modified Grain method)
        Subcooled liquid VP: 0.000137 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):  4670
           log Kow used: -0.65 (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:
           Esters
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   4.49E-012  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  6.070E-010 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -0.65  (KowWin est)
      Log Kaw used:  -9.736  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  9.086
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.2543
       Biowin2 (Non-Linear Model)     :   0.1203
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.5428  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.4309  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.4329
       Biowin6 (MITI Non-Linear Model):   0.2469
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.8318
     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):  0.0183 Pa (0.000137 mm Hg)
      Log Koa (Koawin est  ): 9.086
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.000164 
           Octanol/air (Koa) model:  0.000299 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.0059 
           Mackay model           :  0.013 
           Octanol/air (Koa) model:  0.0234 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  84.2865 E-12 cm3/molecule-sec
          Half-Life =     0.127 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.523 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.00943 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  27.72
          Log Koc:  1.443 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  2.026E-001  L/mol-sec
      Kb Half-Life at pH 8:      39.599  days   
      Kb Half-Life at pH 7:       1.084  years  
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 0.500 (BCF = 3.162)
           log Kow used: -0.65 (estimated)
    
     Volatilization from Water:
        Henry LC:  4.49E-012 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.025E+008  hours   (8.439E+006 days)
        Half-Life from Model Lake : 2.209E+009  hours   (9.206E+007 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.85  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       6.33e-005       3.05         1000       
       Water     46.3            900          1000       
       Soil      53.6            1.8e+003     1000       
       Sediment  0.0891          8.1e+003     0          
         Persistence Time: 974 hr
    
    
    
    
                        

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