ChemSpider 2D Image | 2-[4-(4-Ethoxy-1-naphthyl)-6-(4-morpholinyl)-1,3,5-triazin-2-yl]-1,4-diazabicyclo[2.2.2]octane | C25H30N6O2

2-[4-(4-Ethoxy-1-naphthyl)-6-(4-morpholinyl)-1,3,5-triazin-2-yl]-1,4-diazabicyclo[2.2.2]octane

  • Molecular FormulaC25H30N6O2
  • Average mass446.545 Da
  • Monoisotopic mass446.243011 Da
  • ChemSpider ID170348

More details:

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

1,4-Diazabicyclo[2.2.2]octane, 2-[4-(4-ethoxy-1-naphthalenyl)-6-(4-morpholinyl)-1,3,5-triazin-2-yl]- [ACD/Index Name]
2-[4-(4-Ethoxy-1-naphthyl)-6-(4-morpholinyl)-1,3,5-triazin-2-yl]-1,4-diazabicyclo[2.2.2]octan [German] [ACD/IUPAC Name]
2-[4-(4-Ethoxy-1-naphthyl)-6-(4-morpholinyl)-1,3,5-triazin-2-yl]-1,4-diazabicyclo[2.2.2]octane [ACD/IUPAC Name]
2-[4-(4-Éthoxy-1-naphtyl)-6-(4-morpholinyl)-1,3,5-triazin-2-yl]-1,4-diazabicyclo[2.2.2]octane [French] [ACD/IUPAC Name]
110383-50-1 [RN]
2-(1,4-Diazobicyclo-2,2,2-octyl)-4-(1-ethoxy-4'-naphthyl)-6-(morpholinyl)-1,3,5-triazine
DENMT

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

Density: 1.3±0.1 g/cm3
Boiling Point: 698.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 102.2±3.0 kJ/mol
Flash Point: 375.9±34.3 °C
Index of Refraction: 1.692
Molar Refractivity: 126.9±0.4 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.41
ACD/LogD (pH 5.5): 1.30
ACD/BCF (pH 5.5): 4.23
ACD/KOC (pH 5.5): 68.22
ACD/LogD (pH 7.4): 1.84
ACD/BCF (pH 7.4): 14.55
ACD/KOC (pH 7.4): 234.51
Polar Surface Area: 67 Å2
Polarizability: 50.3±0.5 10-24cm3
Surface Tension: 74.4±5.0 dyne/cm
Molar Volume: 331.5±5.0 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) =  2.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  596.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  257.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.6E-013  (Modified Grain method)
    Subcooled liquid VP: 9.03E-011 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):  70.82
       log Kow used: 2.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  754.09 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.92E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.157E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.76  (KowWin est)
  Log Kaw used:  -15.105  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.865
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2867
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1353  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.3493  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2904
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -4.2192
 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):  1.2E-008 Pa (9.03E-011 mm Hg)
  Log Koa (Koawin est  ): 17.865
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  249 
       Octanol/air (Koa) model:  1.8E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 243.1386 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.528 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.223E+004
      Log Koc:  4.859 

 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 = 1.101 (BCF = 12.63)
       log Kow used: 2.76 (estimated)

 Volatilization from Water:
    Henry LC:  1.92E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.444E+013  hours   (2.685E+012 days)
    Half-Life from Model Lake :  7.03E+014  hours   (2.929E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               4.10  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.99  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       7.95e-007       1.06         1000       
   Water     8.84            4.32e+003    1000       
   Soil      91              8.64e+003    1000       
   Sediment  0.139           3.89e+004    0          
     Persistence Time: 5.69e+003 hr

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