ChemSpider 2D Image | 1-(4-Morpholinyl)-2-(5H-tetrazol-5-yl)ethanone | C7H11N5O2

1-(4-Morpholinyl)-2-(5H-tetrazol-5-yl)ethanone

  • Molecular FormulaC7H11N5O2
  • Average mass197.195 Da
  • Monoisotopic mass197.091278 Da
  • ChemSpider ID1033626

More details:

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

1-(4-Morpholinyl)-2-(5H-tetrazol-5-yl)ethanon [German] [ACD/IUPAC Name]
1-(4-Morpholinyl)-2-(5H-tetrazol-5-yl)ethanone [ACD/IUPAC Name]
1-(4-Morpholinyl)-2-(5H-tétrazol-5-yl)éthanone [French] [ACD/IUPAC Name]
Ethanone, 1-(4-morpholinyl)-2-(5H-tetrazol-5-yl)- [ACD/Index Name]
1-morpholin-4-yl-2-(5H-tetrazol-5-yl)ethanone
4-(2H-tetraazol-5-ylacetyl)morpholine
877055-27-1 [RN]

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

AN-666/37293009 [DBID]
ZINC01007462 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 361.7±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.8±3.0 kJ/mol
    Flash Point: 172.6±30.7 °C
    Index of Refraction: 1.721
    Molar Refractivity: 48.1±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: -0.95
    ACD/LogD (pH 5.5): -0.22
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 18.11
    ACD/LogD (pH 7.4): -0.22
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 18.11
    Polar Surface Area: 79 Å2
    Polarizability: 19.1±0.5 10-24cm3
    Surface Tension: 70.9±7.0 dyne/cm
    Molar Volume: 121.7±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) =  1.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  344.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  140.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.21E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000176 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):  1513
       log Kow used: 1.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.1813e+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 :   9.52E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.075E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.73  (KowWin est)
  Log Kaw used:  -9.410  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.140
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5165
   Biowin2 (Non-Linear Model)     :   0.3706
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7005  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7589  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3943
   Biowin6 (MITI Non-Linear Model):   0.2419
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4037
 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):  0.0235 Pa (0.000176 mm Hg)
  Log Koa (Koawin est  ): 11.140
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000128 
       Octanol/air (Koa) model:  0.0339 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0046 
       Mackay model           :  0.0101 
       Octanol/air (Koa) model:  0.731 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  61.5253 E-12 cm3/molecule-sec
      Half-Life =     0.174 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.086 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00736 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.630 (BCF = 4.27)
       log Kow used: 1.73 (estimated)

 Volatilization from Water:
    Henry LC:  9.52E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.636E+007  hours   (3.598E+006 days)
    Half-Life from Model Lake : 9.421E+008  hours   (3.926E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.06  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.97  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       0.000101        4.17         1000       
   Water     28.3            900          1000       
   Soil      71.6            1.8e+003     1000       
   Sediment  0.0836          8.1e+003     0          
     Persistence Time: 1.29e+003 hr

    Click to predict properties on the Chemicalize site


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