ChemSpider 2D Image | 6-Ethoxy-3-{[{[1-(2-methyl-2-propanyl)-1H-tetrazol-5-yl]methyl}(3-pyridinylmethyl)amino]methyl}-2(1H)-quinolinone | C24H29N7O2

6-Ethoxy-3-{[{[1-(2-methyl-2-propanyl)-1H-tetrazol-5-yl]methyl}(3-pyridinylmethyl)amino]methyl}-2(1H)-quinolinone

  • Molecular FormulaC24H29N7O2
  • Average mass447.533 Da
  • Monoisotopic mass447.238281 Da
  • ChemSpider ID991270

More details:

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

2(1H)-Quinolinone, 3-[[[[1-(1,1-dimethylethyl)-1H-tetrazol-5-yl]methyl](3-pyridinylmethyl)amino]methyl]-6-ethoxy- [ACD/Index Name]
6-Ethoxy-3-{[{[1-(2-methyl-2-propanyl)-1H-tetrazol-5-yl]methyl}(3-pyridinylmethyl)amino]methyl}-2(1H)-chinolinon [German] [ACD/IUPAC Name]
6-Éthoxy-3-{[{[1-(2-méthyl-2-propanyl)-1H-tétrazol-5-yl]méthyl}(3-pyridinylméthyl)amino]méthyl}-2(1H)-quinoléinone [French] [ACD/IUPAC Name]
6-Ethoxy-3-{[{[1-(2-methyl-2-propanyl)-1H-tetrazol-5-yl]methyl}(3-pyridinylmethyl)amino]methyl}-2(1H)-quinolinone [ACD/IUPAC Name]

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

ASN 04370297 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 694.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 101.8±3.0 kJ/mol
Flash Point: 374.1±31.5 °C
Index of Refraction: 1.641
Molar Refractivity: 128.2±0.5 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.28
ACD/LogD (pH 5.5): 2.29
ACD/BCF (pH 5.5): 31.40
ACD/KOC (pH 5.5): 394.61
ACD/LogD (pH 7.4): 2.35
ACD/BCF (pH 7.4): 35.93
ACD/KOC (pH 7.4): 451.54
Polar Surface Area: 98 Å2
Polarizability: 50.8±0.5 10-24cm3
Surface Tension: 48.7±7.0 dyne/cm
Molar Volume: 355.3±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) =  1.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  629.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  273.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.33E-014  (Modified Grain method)
    Subcooled liquid VP: 1.26E-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):  1631
       log Kow used: 1.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2165.7 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 :   1.95E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.412E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.49  (KowWin est)
  Log Kaw used:  -19.098  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.588
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3328
   Biowin2 (Non-Linear Model)     :   0.0181
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4167  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0244  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2954
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3443
 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):  1.68E-009 Pa (1.26E-011 mm Hg)
  Log Koa (Koawin est  ): 20.588
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.79E+003 
       Octanol/air (Koa) model:  9.51E+007 
   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 = 165.0080 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.778 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    :  2.732E+006
      Log Koc:  6.436 

 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 = 0.451 (BCF = 2.824)
       log Kow used: 1.49 (estimated)

 Volatilization from Water:
    Henry LC:  1.95E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.352E+017  hours   (2.647E+016 days)
    Half-Life from Model Lake : 6.929E+018  hours   (2.887E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  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       1.76e-009       0.878        1000       
   Water     37.6            4.32e+003    1000       
   Soil      62.3            8.64e+003    1000       
   Sediment  0.0977          3.89e+004    0          
     Persistence Time: 2.06e+003 hr

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