ChemSpider 2D Image | 4-{[1-(Diphenylmethyl)-1H-tetrazol-5-yl](4-methoxyphenyl)methyl}morpholine | C26H27N5O2

4-{[1-(Diphenylmethyl)-1H-tetrazol-5-yl](4-methoxyphenyl)methyl}morpholine

  • Molecular FormulaC26H27N5O2
  • Average mass441.525 Da
  • Monoisotopic mass441.216461 Da
  • ChemSpider ID4276245

More details:






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

4-{[1-(Diphenylmethyl)-1H-tetrazol-5-yl](4-methoxyphenyl)methyl}morpholin [German] [ACD/IUPAC Name]
4-{[1-(Diphenylmethyl)-1H-tetrazol-5-yl](4-methoxyphenyl)methyl}morpholine [ACD/IUPAC Name]
4-{[1-(Diphénylméthyl)-1H-tétrazol-5-yl](4-méthoxyphényl)méthyl}morpholine [French] [ACD/IUPAC Name]
Morpholine, 4-[[1-(diphenylmethyl)-1H-tetrazol-5-yl](4-methoxyphenyl)methyl]- [ACD/Index Name]
4-[(1-benzhydryl-1H-tetraazol-5-yl)(4-methoxyphenyl)methyl]morpholine

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

AE-848/32741059 [DBID]
ChemDiv1_019188 [DBID]
EU-0033767 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 650.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.9±3.0 kJ/mol
Flash Point: 347.1±31.5 °C
Index of Refraction: 1.647
Molar Refractivity: 129.3±0.5 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.03
ACD/LogD (pH 5.5): 4.53
ACD/BCF (pH 5.5): 1629.79
ACD/KOC (pH 5.5): 6898.67
ACD/LogD (pH 7.4): 4.54
ACD/BCF (pH 7.4): 1657.07
ACD/KOC (pH 7.4): 7014.17
Polar Surface Area: 65 Å2
Polarizability: 51.3±0.5 10-24cm3
Surface Tension: 49.1±7.0 dyne/cm
Molar Volume: 356.0±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) =  3.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  562.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.22E-012  (Modified Grain method)
    Subcooled liquid VP: 7.11E-010 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):  21.88
       log Kow used: 3.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21.555 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.52E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.550E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.39  (KowWin est)
  Log Kaw used:  -13.207  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.597
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3728
   Biowin2 (Non-Linear Model)     :   0.0445
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9459  (months      )
   Biowin4 (Primary Survey Model) :   2.9999  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3147
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7111
 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):  9.48E-008 Pa (7.11E-010 mm Hg)
  Log Koa (Koawin est  ): 16.597
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  31.6 
       Octanol/air (Koa) model:  9.71E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 196.9971 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.652 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.086E+007
      Log Koc:  7.036 

 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 = 1.910 (BCF = 81.25)
       log Kow used: 3.39 (estimated)

 Volatilization from Water:
    Henry LC:  1.52E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.094E+011  hours   (3.372E+010 days)
    Half-Life from Model Lake :  8.83E+012  hours   (3.679E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              10.76  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.60  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       1.49e-005       1.3          1000       
   Water     9.42            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.615           1.3e+004     0          
     Persistence Time: 2.8e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement