ChemSpider 2D Image | 3-{[1-(4-Methoxybenzyl)-1H-tetrazol-5-yl](4-methyl-1-piperazinyl)methyl}-5,7-dimethyl-2(1H)-quinolinone | C26H31N7O2

3-{[1-(4-Methoxybenzyl)-1H-tetrazol-5-yl](4-methyl-1-piperazinyl)methyl}-5,7-dimethyl-2(1H)-quinolinone

  • Molecular FormulaC26H31N7O2
  • Average mass473.570 Da
  • Monoisotopic mass473.253937 Da
  • ChemSpider ID2434253

More details:

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

2(1H)-Quinolinone, 3-[[1-[(4-methoxyphenyl)methyl]-1H-tetrazol-5-yl](4-methyl-1-piperazinyl)methyl]-5,7-dimethyl- [ACD/Index Name]
3-{[1-(4-Methoxybenzyl)-1H-tetrazol-5-yl](4-methyl-1-piperazinyl)methyl}-5,7-dimethyl-2(1H)-chinolinon [German] [ACD/IUPAC Name]
3-{[1-(4-Méthoxybenzyl)-1H-tétrazol-5-yl](4-méthyl-1-pipérazinyl)méthyl}-5,7-diméthyl-2(1H)-quinoléinone [French] [ACD/IUPAC Name]
3-{[1-(4-Methoxybenzyl)-1H-tetrazol-5-yl](4-methyl-1-piperazinyl)methyl}-5,7-dimethyl-2(1H)-quinolinone [ACD/IUPAC Name]

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

ASN 04188606 [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: 720.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 105.2±3.0 kJ/mol
Flash Point: 389.2±32.9 °C
Index of Refraction: 1.676
Molar Refractivity: 135.2±0.5 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.61
ACD/LogD (pH 5.5): 1.05
ACD/BCF (pH 5.5): 1.37
ACD/KOC (pH 5.5): 13.51
ACD/LogD (pH 7.4): 2.58
ACD/BCF (pH 7.4): 46.67
ACD/KOC (pH 7.4): 461.23
Polar Surface Area: 88 Å2
Polarizability: 53.6±0.5 10-24cm3
Surface Tension: 50.9±7.0 dyne/cm
Molar Volume: 359.6±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) =  1.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  664.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  289.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.71E-015  (Modified Grain method)
    Subcooled liquid VP: 1.48E-012 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):  31.15
       log Kow used: 1.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  980.51 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 :   1.70E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.421E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.79  (KowWin est)
  Log Kaw used:  -20.158  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.948
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5630
   Biowin2 (Non-Linear Model)     :   0.1122
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3810  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7340  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3919
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.7066
 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):  1.97E-010 Pa (1.48E-012 mm Hg)
  Log Koa (Koawin est  ): 21.948
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.52E+004 
       Octanol/air (Koa) model:  2.18E+009 
   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 = 426.4935 E-12 cm3/molecule-sec
      Half-Life =     0.025 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.057 Min
   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    :  4.417E+006
      Log Koc:  6.645 

 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 = 0.680 (BCF = 4.783)
       log Kow used: 1.79 (estimated)

 Volatilization from Water:
    Henry LC:  1.7E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.495E+018  hours   (3.123E+017 days)
    Half-Life from Model Lake : 8.176E+019  hours   (3.407E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               2.09  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       1.17e-009       0.463        1000       
   Water     29.3            4.32e+003    1000       
   Soil      70.6            8.64e+003    1000       
   Sediment  0.095           3.89e+004    0          
     Persistence Time: 2.52e+003 hr

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