ChemSpider 2D Image | 3-{[Benzyl(ethyl)amino][1-(2-methoxyethyl)-1H-tetrazol-5-yl]methyl}-6-methyl-2(1H)-quinolinone | C24H28N6O2

3-{[Benzyl(ethyl)amino][1-(2-methoxyethyl)-1H-tetrazol-5-yl]methyl}-6-methyl-2(1H)-quinolinone

  • Molecular FormulaC24H28N6O2
  • Average mass432.518 Da
  • Monoisotopic mass432.227386 Da
  • ChemSpider ID568657

More details:






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

2(1H)-Quinolinone, 3-[[ethyl(phenylmethyl)amino][1-(2-methoxyethyl)-1H-tetrazol-5-yl]methyl]-6-methyl- [ACD/Index Name]
3-{[Benzyl(ethyl)amino][1-(2-methoxyethyl)-1H-tetrazol-5-yl]methyl}-6-methyl-2(1H)-chinolinon [German] [ACD/IUPAC Name]
3-{[Benzyl(éthyl)amino][1-(2-méthoxyéthyl)-1H-tétrazol-5-yl]méthyl}-6-méthyl-2(1H)-quinoléinone [French] [ACD/IUPAC Name]
3-{[Benzyl(ethyl)amino][1-(2-methoxyethyl)-1H-tetrazol-5-yl]methyl}-6-methyl-2(1H)-quinolinone [ACD/IUPAC Name]
3-{(Benzyl-ethyl-amino)-[1-(2-methoxy-ethyl)-1H-tetrazol-5-yl]-methyl}-6-methyl-1H-quinolin-2-one

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

BAS 04417567 [DBID]
MLS000073592 [DBID]
SMR000012870 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 652.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 96.2±3.0 kJ/mol
Flash Point: 348.7±31.5 °C
Index of Refraction: 1.640
Molar Refractivity: 124.8±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.37
ACD/LogD (pH 5.5): 3.14
ACD/BCF (pH 5.5): 142.32
ACD/KOC (pH 5.5): 1198.80
ACD/LogD (pH 7.4): 3.15
ACD/BCF (pH 7.4): 147.10
ACD/KOC (pH 7.4): 1239.14
Polar Surface Area: 85 Å2
Polarizability: 49.5±0.5 10-24cm3
Surface Tension: 48.1±7.0 dyne/cm
Molar Volume: 346.1±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) =  1.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  616.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  267.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.85E-014  (Modified Grain method)
    Subcooled liquid VP: 2.66E-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):  56.21
       log Kow used: 1.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  320.71 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 :   1.85E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.923E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.80  (KowWin est)
  Log Kaw used:  -17.121  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.921
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3819
   Biowin2 (Non-Linear Model)     :   0.0237
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8728  (months      )
   Biowin4 (Primary Survey Model) :   3.0678  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3344
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1099
 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):  3.55E-009 Pa (2.66E-011 mm Hg)
  Log Koa (Koawin est  ): 18.921
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  846 
       Octanol/air (Koa) model:  2.05E+006 
   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 = 197.4846 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.650 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    :  4.937E+005
      Log Koc:  5.693 

 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 = 0.683 (BCF = 4.814)
       log Kow used: 1.80 (estimated)

 Volatilization from Water:
    Henry LC:  1.85E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.582E+015  hours   (2.742E+014 days)
    Half-Life from Model Lake :  7.18E+016  hours   (2.992E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.10  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.00  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       9.13e-008       0.79         1000       
   Water     27.7            1.44e+003    1000       
   Soil      72.2            2.88e+003    1000       
   Sediment  0.0886          1.3e+004     0          
     Persistence Time: 1.71e+003 hr




                    

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