ChemSpider 2D Image | 6-methoxy-3-[[[1-(2-oxolanylmethyl)-5-tetrazolyl]methyl-(2-phenylethyl)amino]methyl]-1H-quinolin-2-one | C26H30N6O3

6-methoxy-3-[[[1-(2-oxolanylmethyl)-5-tetrazolyl]methyl-(2-phenylethyl)amino]methyl]-1H-quinolin-2-one

  • Molecular FormulaC26H30N6O3
  • Average mass474.555 Da
  • Monoisotopic mass474.237946 Da
  • ChemSpider ID569697

More details:

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

2(1H)-Quinolinone, 6-methoxy-3-[[(2-phenylethyl)[[1-[(tetrahydro-2-furanyl)methyl]-1H-tetrazol-5-yl]methyl]amino]methyl]- [ACD/Index Name]
6-methoxy-3-[[[1-(2-oxolanylmethyl)-5-tetrazolyl]methyl-(2-phenylethyl)amino]methyl]-1H-quinolin-2-one
6-Methoxy-3-{[(2-phenylethyl){[1-(tetrahydro-2-furanylmethyl)-1H-tetrazol-5-yl]methyl}amino]methyl}-2(1H)-chinolinon [German] [ACD/IUPAC Name]
6-Méthoxy-3-{[(2-phényléthyl){[1-(tétrahydro-2-furanylméthyl)-1H-tétrazol-5-yl]méthyl}amino]méthyl}-2(1H)-quinoléinone [French] [ACD/IUPAC Name]
6-Methoxy-3-{[(2-phenylethyl){[1-(tetrahydro-2-furanylmethyl)-1H-tetrazol-5-yl]methyl}amino]methyl}-2(1H)-quinolinone [ACD/IUPAC Name]
6-Methoxy-3-({phenethyl-[1-(tetrahydro-furan-2-ylmethyl)-1H-tetrazol-5-ylmethyl]-amino}-methyl)-1H-quinolin-2-one
6-Methoxy-3-[[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl-(2-phenylethyl)amino]methyl]-1H-quinolin-2-one

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

ASN 04370248 [DBID]
MLS000072654 [DBID]
SMR000003222 [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: 748.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 109.2±3.0 kJ/mol
Flash Point: 406.7±32.9 °C
Index of Refraction: 1.667
Molar Refractivity: 133.2±0.5 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 3.03
ACD/LogD (pH 5.5): 2.40
ACD/BCF (pH 5.5): 37.34
ACD/KOC (pH 5.5): 439.78
ACD/LogD (pH 7.4): 2.48
ACD/BCF (pH 7.4): 45.13
ACD/KOC (pH 7.4): 531.45
Polar Surface Area: 94 Å2
Polarizability: 52.8±0.5 10-24cm3
Surface Tension: 53.5±7.0 dyne/cm
Molar Volume: 357.9±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) =  1.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  665.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  290.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.54E-015  (Modified Grain method)
    Subcooled liquid VP: 1.35E-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):  21.36
       log Kow used: 1.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  72.008 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 :   9.68E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.502E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.98  (KowWin est)
  Log Kaw used:  -19.403  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.383
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4938
   Biowin2 (Non-Linear Model)     :   0.1124
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7218  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0842  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2804
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9560
 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):  1.8E-010 Pa (1.35E-012 mm Hg)
  Log Koa (Koawin est  ): 21.383
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.67E+004 
       Octanol/air (Koa) model:  5.93E+008 
   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 = 186.8045 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.687 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    :  7.707E+005
      Log Koc:  5.887 

 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 = 0.822 (BCF = 6.634)
       log Kow used: 1.98 (estimated)

 Volatilization from Water:
    Henry LC:  9.68E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.318E+018  hours   (5.49E+016 days)
    Half-Life from Model Lake : 1.437E+019  hours   (5.989E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               2.23  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.13  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       6.24e-009       0.817        1000       
   Water     23.9            4.32e+003    1000       
   Soil      76              8.64e+003    1000       
   Sediment  0.0947          3.89e+004    0          
     Persistence Time: 2.96e+003 hr

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