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ChemSpider 2D Image | 4-[(1-tert-butyl-1H-tetrazol-5-yl)(phenyl)methyl]morpholine | C16H23N5O

4-[(1-tert-butyl-1H-tetrazol-5-yl)(phenyl)methyl]morpholine

  • Molecular FormulaC16H23N5O
  • Average mass301.387 Da
  • Monoisotopic mass301.190247 Da
  • ChemSpider ID3803705

More details:

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

4-[(1-tert-butyl-1H-tetrazol-5-yl)(phenyl)methyl]morpholine
4-{[1-(2-Methyl-2-propanyl)-1H-tetrazol-5-yl](phenyl)methyl}morpholin [German] [ACD/IUPAC Name]
4-{[1-(2-Methyl-2-propanyl)-1H-tetrazol-5-yl](phenyl)methyl}morpholine [ACD/IUPAC Name]
4-{[1-(2-Méthyl-2-propanyl)-1H-tétrazol-5-yl](phényl)méthyl}morpholine [French] [ACD/IUPAC Name]
Morpholine, 4-[[1-(1,1-dimethylethyl)-1H-tetrazol-5-yl]phenylmethyl]- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 468.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.1±3.0 kJ/mol
Flash Point: 237.3±28.7 °C
Index of Refraction: 1.615
Molar Refractivity: 87.1±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.00
ACD/LogD (pH 5.5): 1.93
ACD/BCF (pH 5.5): 17.30
ACD/KOC (pH 5.5): 267.01
ACD/LogD (pH 7.4): 1.94
ACD/BCF (pH 7.4): 17.48
ACD/KOC (pH 7.4): 269.78
Polar Surface Area: 56 Å2
Polarizability: 34.5±0.5 10-24cm3
Surface Tension: 45.1±7.0 dyne/cm
Molar Volume: 249.6±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) =  1.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  400.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.88E-007  (Modified Grain method)
    Subcooled liquid VP: 8.16E-006 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):  9002
       log Kow used: 1.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  83369 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.24E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.269E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.33  (KowWin est)
  Log Kaw used:  -9.423  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.753
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0044
   Biowin2 (Non-Linear Model)     :   0.0011
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0795  (months      )
   Biowin4 (Primary Survey Model) :   2.9666  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0888
   Biowin6 (MITI Non-Linear Model):   0.0077
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7749
 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):  0.00109 Pa (8.16E-006 mm Hg)
  Log Koa (Koawin est  ): 10.753
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00276 
       Octanol/air (Koa) model:  0.0139 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0906 
       Mackay model           :  0.181 
       Octanol/air (Koa) model:  0.527 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 164.2260 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.782 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.136 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.051E+004
      Log Koc:  4.608 

 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 = 0.323 (BCF = 2.104)
       log Kow used: 1.33 (estimated)

 Volatilization from Water:
    Henry LC:  9.24E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   1.1E+008  hours   (4.583E+006 days)
    Half-Life from Model Lake :   1.2E+009  hours   (5E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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        1.56         1000       
   Water     38.1            1.44e+003    1000       
   Soil      61.8            2.88e+003    1000       
   Sediment  0.0901          1.3e+004     0          
     Persistence Time: 1.4e+003 hr

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