ChemSpider 2D Image | 4-[(1-Methyl-1H-tetrazol-5-yl)methyl]morpholine | C7H13N5O

4-[(1-Methyl-1H-tetrazol-5-yl)methyl]morpholine

  • Molecular FormulaC7H13N5O
  • Average mass183.211 Da
  • Monoisotopic mass183.112015 Da
  • ChemSpider ID597149

More details:

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

4-[(1-Methyl-1H-tetrazol-5-yl)methyl]morpholin [German] [ACD/IUPAC Name]
4-[(1-Methyl-1H-tetrazol-5-yl)methyl]morpholine [ACD/IUPAC Name]
4-[(1-Méthyl-1H-tétrazol-5-yl)méthyl]morpholine [French] [ACD/IUPAC Name]
Morpholine, 4-[(1-methyl-1H-tetrazol-5-yl)methyl]- [ACD/Index Name]
312504-88-4 [RN]
4-(1-Methyl-1H-tetrazol-5-ylmethyl)-morpholine
4-[(1-methyl-1,2,3,4-tetraazol-5-yl)methyl]morpholine
4-[(1-methyl-1H-tetraazol-5-yl)methyl]morpholine
4-[(1-methyltetrazol-5-yl)methyl]morpholine
MFCD01460936

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

A1915/0080488 [DBID]
AG-205/12140227 [DBID]
ChemDiv2_002221 [DBID]
EU-0085274 [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: 371.8±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 61.9±3.0 kJ/mol
    Flash Point: 178.6±24.6 °C
    Index of Refraction: 1.663
    Molar Refractivity: 48.0±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: -0.93
    ACD/LogD (pH 5.5): -0.81
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 8.44
    ACD/LogD (pH 7.4): -0.78
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 8.94
    Polar Surface Area: 56 Å2
    Polarizability: 19.0±0.5 10-24cm3
    Surface Tension: 55.9±7.0 dyne/cm
    Molar Volume: 129.6±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) =  -2.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  293.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  107.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000441  (Modified Grain method)
    Subcooled liquid VP: 0.00281 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):  1e+006
       log Kow used: -2.02 (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 :   4.89E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.063E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.02  (KowWin est)
  Log Kaw used:  -8.699  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.679
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1077
   Biowin2 (Non-Linear Model)     :   0.0052
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5308  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2857  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1073
   Biowin6 (MITI Non-Linear Model):   0.0537
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0630
 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):  0.375 Pa (0.00281 mm Hg)
  Log Koa (Koawin est  ): 6.679
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.01E-006 
       Octanol/air (Koa) model:  1.17E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000289 
       Mackay model           :  0.00064 
       Octanol/air (Koa) model:  9.38E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 149.8897 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.856 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000465 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  233.6
      Log Koc:  2.368 

 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: -2.02 (estimated)

 Volatilization from Water:
    Henry LC:  4.89E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.621E+007  hours   (6.753E+005 days)
    Half-Life from Model Lake : 1.768E+008  hours   (7.366E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       0.000683        1.71         1000       
   Water     46.5            900          1000       
   Soil      53.4            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 970 hr

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