ChemSpider 2D Image | 6,8-Dimethyl-3-{[{1-[1-(2-methyl-2-propanyl)-1H-tetrazol-5-yl]propyl}(3-pyridinylmethyl)amino]methyl}-2(1H)-quinolinone | C26H33N7O

6,8-Dimethyl-3-{[{1-[1-(2-methyl-2-propanyl)-1H-tetrazol-5-yl]propyl}(3-pyridinylmethyl)amino]methyl}-2(1H)-quinolinone

  • Molecular FormulaC26H33N7O
  • Average mass459.586 Da
  • Monoisotopic mass459.274658 Da
  • ChemSpider ID2451849

More details:

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

2(1H)-Quinolinone, 3-[[[1-[1-(1,1-dimethylethyl)-1H-tetrazol-5-yl]propyl](3-pyridinylmethyl)amino]methyl]-6,8-dimethyl- [ACD/Index Name]
6,8-Dimethyl-3-{[{1-[1-(2-methyl-2-propanyl)-1H-tetrazol-5-yl]propyl}(3-pyridinylmethyl)amino]methyl}-2(1H)-chinolinon [German] [ACD/IUPAC Name]
6,8-Diméthyl-3-{[{1-[1-(2-méthyl-2-propanyl)-1H-tétrazol-5-yl]propyl}(3-pyridinylméthyl)amino]méthyl}-2(1H)-quinoléinone [French] [ACD/IUPAC Name]
6,8-Dimethyl-3-{[{1-[1-(2-methyl-2-propanyl)-1H-tetrazol-5-yl]propyl}(3-pyridinylmethyl)amino]methyl}-2(1H)-quinolinone [ACD/IUPAC Name]

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

ASN 05304652 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 671.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 98.7±3.0 kJ/mol
Flash Point: 360.0±31.5 °C
Index of Refraction: 1.634
Molar Refractivity: 135.6±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.53
ACD/LogD (pH 5.5): 3.13
ACD/BCF (pH 5.5): 137.38
ACD/KOC (pH 5.5): 1133.07
ACD/LogD (pH 7.4): 3.20
ACD/BCF (pH 7.4): 158.22
ACD/KOC (pH 7.4): 1304.95
Polar Surface Area: 89 Å2
Polarizability: 53.8±0.5 10-24cm3
Surface Tension: 44.9±7.0 dyne/cm
Molar Volume: 379.2±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) =  2.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  633.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  274.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.72E-014  (Modified Grain method)
    Subcooled liquid VP: 9.76E-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):  81.99
       log Kow used: 2.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  204.66 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 :   5.33E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.269E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.93  (KowWin est)
  Log Kaw used:  -17.662  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.592
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3045
   Biowin2 (Non-Linear Model)     :   0.0052
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2985  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7928  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4058
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1300
 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):  1.3E-009 Pa (9.76E-012 mm Hg)
  Log Koa (Koawin est  ): 20.592
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.31E+003 
       Octanol/air (Koa) model:  9.59E+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 = 159.6938 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.804 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    :  1.817E+007
      Log Koc:  7.259 

 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 = 1.553 (BCF = 35.72)
       log Kow used: 2.93 (estimated)

 Volatilization from Water:
    Henry LC:  5.33E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.355E+016  hours   (9.812E+014 days)
    Half-Life from Model Lake : 2.569E+017  hours   (1.07E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               5.14  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.02  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       2.04e-008       0.894        1000       
   Water     7.33            4.32e+003    1000       
   Soil      92.5            8.64e+003    1000       
   Sediment  0.173           3.89e+004    0          
     Persistence Time: 6.27e+003 hr

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