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Search term: MF = 'C_{26}H_{26}N_{6}O_{3}'
ChemSpider 2D Image | 3-{[{[1-(2-Furylmethyl)-1H-tetrazol-5-yl]methyl}(2-methoxybenzyl)amino]methyl}-6-methyl-2(1H)-quinolinone | C26H26N6O3

3-{[{[1-(2-Furylmethyl)-1H-tetrazol-5-yl]methyl}(2-methoxybenzyl)amino]methyl}-6-methyl-2(1H)-quinolinone

  • Molecular FormulaC26H26N6O3
  • Average mass470.523 Da
  • Monoisotopic mass470.206635 Da
  • ChemSpider ID562648

More details:

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

2(1H)-Quinolinone, 3-[[[[1-(2-furanylmethyl)-1H-tetrazol-5-yl]methyl][(2-methoxyphenyl)methyl]amino]methyl]-6-methyl- [ACD/Index Name]
3-[[[1-(2-furanylmethyl)-5-tetrazolyl]methyl-[(2-methoxyphenyl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one
3-{[{[1-(2-Furylmethyl)-1H-tetrazol-5-yl]methyl}(2-methoxybenzyl)amino]methyl}-6-methyl-2(1H)-chinolinon [German] [ACD/IUPAC Name]
3-{[{[1-(2-Furylméthyl)-1H-tétrazol-5-yl]méthyl}(2-méthoxybenzyl)amino]méthyl}-6-méthyl-2(1H)-quinoléinone [French] [ACD/IUPAC Name]
3-{[{[1-(2-Furylmethyl)-1H-tetrazol-5-yl]methyl}(2-methoxybenzyl)amino]methyl}-6-methyl-2(1H)-quinolinone [ACD/IUPAC Name]
3-[[[1-(2-furfuryl)tetrazol-5-yl]methyl-o-anisyl-amino]methyl]-6-methyl-carbostyril
3-{[(1-Furan-2-ylmethyl-1H-tetrazol-5-ylmethyl)-(2-methoxy-benzyl)-amino]-methyl}-6-methyl-1H-quinolin-2-one
CID 647823

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

ASN 05303840 [DBID]
MLS000032393 [DBID]
SMR000004412 [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: 713.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 104.2±3.0 kJ/mol
Flash Point: 385.0±32.9 °C
Index of Refraction: 1.668
Molar Refractivity: 133.0±0.5 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.37
ACD/LogD (pH 5.5): 3.26
ACD/BCF (pH 5.5): 176.75
ACD/KOC (pH 5.5): 1403.99
ACD/LogD (pH 7.4): 3.27
ACD/BCF (pH 7.4): 180.88
ACD/KOC (pH 7.4): 1436.81
Polar Surface Area: 98 Å2
Polarizability: 52.7±0.5 10-24cm3
Surface Tension: 52.4±7.0 dyne/cm
Molar Volume: 357.0±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) =  2.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  664.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  289.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.69E-015  (Modified Grain method)
    Subcooled liquid VP: 1.46E-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):  4.393
       log Kow used: 2.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.5308 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 :   4.27E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.382E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.81  (KowWin est)
  Log Kaw used:  -17.758  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.568
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7150
   Biowin2 (Non-Linear Model)     :   0.4063
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7174  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0949  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4381
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1038
 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):  1.95E-010 Pa (1.46E-012 mm Hg)
  Log Koa (Koawin est  ): 20.568
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.54E+004 
       Octanol/air (Koa) model:  9.08E+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 = 300.6200 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.617 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
   Reaction With Nitrate Radicals May Be Important!
   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    :  1.27E+007
      Log Koc:  7.104 

 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 = 1.464 (BCF = 29.12)
       log Kow used: 2.81 (estimated)

 Volatilization from Water:
    Henry LC:  4.27E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.974E+016  hours   (1.239E+015 days)
    Half-Life from Model Lake : 3.245E+017  hours   (1.352E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               4.36  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.25  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       1.28e-007       0.6          1000       
   Water     8.35            4.32e+003    1000       
   Soil      91.5            8.64e+003    1000       
   Sediment  0.148           3.89e+004    0          
     Persistence Time: 5.87e+003 hr

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