ChemSpider 2D Image | 4-[4-Methyl-1-(1-phenyl-1H-tetrazol-5-yl)cyclohexyl]morpholine | C18H25N5O

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

  • Molecular FormulaC18H25N5O
  • Average mass327.424 Da
  • Monoisotopic mass327.205902 Da
  • ChemSpider ID3181647

More details:

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

4-[4-Methyl-1-(1-phenyl-1H-tetrazol-5-yl)cyclohexyl]morpholin [German] [ACD/IUPAC Name]
4-[4-Methyl-1-(1-phenyl-1H-tetrazol-5-yl)cyclohexyl]morpholine [ACD/IUPAC Name]
4-[4-Méthyl-1-(1-phényl-1H-tétrazol-5-yl)cyclohexyl]morpholine [French] [ACD/IUPAC Name]
Morpholine, 4-[4-methyl-1-(1-phenyl-1H-tetrazol-5-yl)cyclohexyl]- [ACD/Index Name]
4-[4-Methyl-1-(1-phenyl-1H-tetrazol-5-yl)-cyclohexyl]-morpholine
4-[4-methyl-1-(1-phenyltetrazol-5-yl)cyclohexyl]morpholine
443908-65-4 [RN]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 487.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.3±3.0 kJ/mol
    Flash Point: 248.4±31.5 °C
    Index of Refraction: 1.660
    Molar Refractivity: 94.1±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.36
    ACD/LogD (pH 5.5): 2.78
    ACD/BCF (pH 5.5): 74.25
    ACD/KOC (pH 5.5): 730.22
    ACD/LogD (pH 7.4): 2.84
    ACD/BCF (pH 7.4): 85.18
    ACD/KOC (pH 7.4): 837.78
    Polar Surface Area: 56 Å2
    Polarizability: 37.3±0.5 10-24cm3
    Surface Tension: 51.8±7.0 dyne/cm
    Molar Volume: 255.0±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) =  1.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  444.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.34E-008  (Modified Grain method)
    Subcooled liquid VP: 6.59E-007 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):  5577
       log Kow used: 1.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18888 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.01E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.035E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.39  (KowWin est)
  Log Kaw used:  -12.085  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.475
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0168
   Biowin2 (Non-Linear Model)     :   0.0007
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0220  (months      )
   Biowin4 (Primary Survey Model) :   2.9290  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0660
   Biowin6 (MITI Non-Linear Model):   0.0061
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0894
 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):  8.79E-005 Pa (6.59E-007 mm Hg)
  Log Koa (Koawin est  ): 13.475
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0341 
       Octanol/air (Koa) model:  7.33 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.552 
       Mackay model           :  0.732 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 153.1812 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.838 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.642 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.631E+004
      Log Koc:  4.560 

 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 = 0.372 (BCF = 2.355)
       log Kow used: 1.39 (estimated)

 Volatilization from Water:
    Henry LC:  2.01E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.271E+010  hours   (2.196E+009 days)
    Half-Life from Model Lake :  5.75E+011  hours   (2.396E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       5.14e-007       1.68         1000       
   Water     36.9            1.44e+003    1000       
   Soil      63              2.88e+003    1000       
   Sediment  0.0896          1.3e+004     0          
     Persistence Time: 1.43e+003 hr

    Click to predict properties on the Chemicalize site


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