ChemSpider 2D Image | 8-{[1-(2-Methoxyethyl)-1H-tetrazol-5-yl](4-morpholinyl)methyl}-2,3-dihydro[1,4]dioxino[2,3-g]quinolin-7(6H)-one | C20H24N6O5

8-{[1-(2-Methoxyethyl)-1H-tetrazol-5-yl](4-morpholinyl)methyl}-2,3-dihydro[1,4]dioxino[2,3-g]quinolin-7(6H)-one

  • Molecular FormulaC20H24N6O5
  • Average mass428.442 Da
  • Monoisotopic mass428.180817 Da
  • ChemSpider ID2439090

More details:

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

1,4-Dioxino[2,3-g]quinolin-7(6H)-one, 2,3-dihydro-8-[[1-(2-methoxyethyl)-1H-tetrazol-5-yl]-4-morpholinylmethyl]- [ACD/Index Name]
8-{[1-(2-Methoxyethyl)-1H-tetrazol-5-yl](4-morpholinyl)methyl}-2,3-dihydro[1,4]dioxino[2,3-g]chinolin-7(6H)-on [German] [ACD/IUPAC Name]
8-{[1-(2-Méthoxyéthyl)-1H-tétrazol-5-yl](4-morpholinyl)méthyl}-2,3-dihydro[1,4]dioxino[2,3-g]quinoléin-7(6H)-one [French] [ACD/IUPAC Name]
8-{[1-(2-Methoxyethyl)-1H-tetrazol-5-yl](4-morpholinyl)methyl}-2,3-dihydro[1,4]dioxino[2,3-g]quinolin-7(6H)-one [ACD/IUPAC Name]

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

ASN 04424366 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 685.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 100.5±3.0 kJ/mol
Flash Point: 368.2±31.5 °C
Index of Refraction: 1.719
Molar Refractivity: 108.3±0.5 cm3
#H bond acceptors: 11
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 1.36
ACD/LogD (pH 5.5): 0.79
ACD/BCF (pH 5.5): 2.33
ACD/KOC (pH 5.5): 63.66
ACD/LogD (pH 7.4): 0.79
ACD/BCF (pH 7.4): 2.33
ACD/KOC (pH 7.4): 63.71
Polar Surface Area: 113 Å2
Polarizability: 42.9±0.5 10-24cm3
Surface Tension: 63.4±7.0 dyne/cm
Molar Volume: 274.5±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) =  -3.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  602.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  260.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.67E-013  (Modified Grain method)
    Subcooled liquid VP: 6.29E-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):  4.006e+004
       log Kow used: -3.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.30E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.356E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.06  (KowWin est)
  Log Kaw used:  -21.275  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.215
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3622
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8570  (months      )
   Biowin4 (Primary Survey Model) :   3.1935  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0936
   Biowin6 (MITI Non-Linear Model):   0.0025
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3794
 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-009 Pa (6.29E-011 mm Hg)
  Log Koa (Koawin est  ): 18.215
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  358 
       Octanol/air (Koa) model:  4.03E+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 = 214.6353 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.598 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   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    :  177.3
      Log Koc:  2.249 

 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: -3.06 (estimated)

 Volatilization from Water:
    Henry LC:  1.3E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.333E+019  hours   (3.889E+018 days)
    Half-Life from Model Lake : 1.018E+021  hours   (4.242E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       3.83e-012       0.751        1000       
   Water     49.5            1.44e+003    1000       
   Soil      50.4            2.88e+003    1000       
   Sediment  0.0962          1.3e+004     0          
     Persistence Time: 1.17e+003 hr

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