ChemSpider 2D Image | [1-(4-Ethoxyphenyl)-5-(methoxymethyl)-1H-1,2,3-triazol-4-yl](4-morpholinyl)methanone | C17H22N4O4

[1-(4-Ethoxyphenyl)-5-(methoxymethyl)-1H-1,2,3-triazol-4-yl](4-morpholinyl)methanone

  • Molecular FormulaC17H22N4O4
  • Average mass346.381 Da
  • Monoisotopic mass346.164093 Da
  • ChemSpider ID20523511

More details:

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

[1-(4-Ethoxyphenyl)-5-(methoxymethyl)-1H-1,2,3-triazol-4-yl](4-morpholinyl)methanon [German] [ACD/IUPAC Name]
[1-(4-Ethoxyphenyl)-5-(methoxymethyl)-1H-1,2,3-triazol-4-yl](4-morpholinyl)methanone [ACD/IUPAC Name]
[1-(4-Éthoxyphényl)-5-(méthoxyméthyl)-1H-1,2,3-triazol-4-yl](4-morpholinyl)méthanone [French] [ACD/IUPAC Name]
[1-(4-ethoxyphenyl)-5-(methoxymethyl)-1H-1,2,3-triazol-4-yl](morpholin-4-yl)methanone
Methanone, [1-(4-ethoxyphenyl)-5-(methoxymethyl)-1H-1,2,3-triazol-4-yl]-4-morpholinyl- [ACD/Index Name]
(1-(4-ethoxyphenyl)-5-(methoxymethyl)-1H-1,2,3-triazol-4-yl)(morpholino)methanone
[1-(4-Ethoxy-phenyl)-5-methoxymethyl-1H-[1,2,3]triazol-4-yl]-morpholin-4-yl-methanone
4-[1-(4-ethoxyphenyl)-5-(methoxymethyl)-1H-1,2,3-triazole-4-carbonyl]morpholine
4-{[1-(4-ethoxyphenyl)-5-(methoxymethyl)-1H-1,2,3-triazol-4-yl]carbonyl}morpholine
950249-92-0 [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: 557.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.9±3.0 kJ/mol
Flash Point: 290.7±32.9 °C
Index of Refraction: 1.605
Molar Refractivity: 91.9±0.5 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: -0.34
ACD/LogD (pH 5.5): 1.04
ACD/BCF (pH 5.5): 3.62
ACD/KOC (pH 5.5): 87.43
ACD/LogD (pH 7.4): 1.04
ACD/BCF (pH 7.4): 3.62
ACD/KOC (pH 7.4): 87.43
Polar Surface Area: 79 Å2
Polarizability: 36.4±0.5 10-24cm3
Surface Tension: 48.1±7.0 dyne/cm
Molar Volume: 266.7±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) =  0.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  485.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.63E-010  (Modified Grain method)
    Subcooled liquid VP: 6.29E-008 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):  2330
       log Kow used: 0.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  55200 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.52E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.493E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.52  (KowWin est)
  Log Kaw used:  -17.512  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.032
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2300
   Biowin2 (Non-Linear Model)     :   0.0213
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3040  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6111  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1128
   Biowin6 (MITI Non-Linear Model):   0.0239
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0705
 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):  8.39E-006 Pa (6.29E-008 mm Hg)
  Log Koa (Koawin est  ): 18.032
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.358 
       Octanol/air (Koa) model:  2.64E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.928 
       Mackay model           :  0.966 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  83.9842 E-12 cm3/molecule-sec
      Half-Life =     0.127 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.528 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.947 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  325
      Log Koc:  2.512 

 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: 0.52 (estimated)

 Volatilization from Water:
    Henry LC:  7.52E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.449E+016  hours   (6.038E+014 days)
    Half-Life from Model Lake : 1.581E+017  hours   (6.587E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       2.06e-011       3.06         1000       
   Water     44.3            900          1000       
   Soil      55.6            1.8e+003     1000       
   Sediment  0.0878          8.1e+003     0          
     Persistence Time: 1e+003 hr

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