ChemSpider 2D Image | 6-ethoxy-3-[[[1-(2-methylbutan-2-yl)-5-tetrazolyl]methyl-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one | C24H30N6O2S

6-ethoxy-3-[[[1-(2-methylbutan-2-yl)-5-tetrazolyl]methyl-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one

  • Molecular FormulaC24H30N6O2S
  • Average mass466.599 Da
  • Monoisotopic mass466.215088 Da
  • ChemSpider ID565853

More details:

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

2(1H)-Quinolinone, 3-[[[[1-(1,1-dimethylpropyl)-1H-tetrazol-5-yl]methyl](2-thienylmethyl)amino]methyl]-6-ethoxy- [ACD/Index Name]
6-ethoxy-3-[[[1-(2-methylbutan-2-yl)-5-tetrazolyl]methyl-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one
6-Ethoxy-3-{[{[1-(2-methyl-2-butanyl)-1H-tetrazol-5-yl]methyl}(2-thienylmethyl)amino]methyl}-2(1H)-chinolinon [German] [ACD/IUPAC Name]
6-Éthoxy-3-{[{[1-(2-méthyl-2-butanyl)-1H-tétrazol-5-yl]méthyl}(2-thiénylméthyl)amino]méthyl}-2(1H)-quinoléinone [French] [ACD/IUPAC Name]
6-Ethoxy-3-{[{[1-(2-methyl-2-butanyl)-1H-tetrazol-5-yl]methyl}(2-thienylmethyl)amino]methyl}-2(1H)-quinolinone [ACD/IUPAC Name]
3-({[1-(1,1-Dimethyl-propyl)-1H-tetrazol-5-ylmethyl]-thiophen-2-ylmethyl-amino}-methyl)-6-ethoxy-1H-quinolin-2-one
6-Ethoxy-3-[[[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one

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

ASN 04370318 [DBID]
MLS000073524 [DBID]
SMR000003228 [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: 684.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 100.4±3.0 kJ/mol
Flash Point: 367.9±31.5 °C
Index of Refraction: 1.649
Molar Refractivity: 132.9±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 4.98
ACD/LogD (pH 5.5): 3.62
ACD/BCF (pH 5.5): 330.27
ACD/KOC (pH 5.5): 2206.98
ACD/LogD (pH 7.4): 3.62
ACD/BCF (pH 7.4): 332.30
ACD/KOC (pH 7.4): 2220.51
Polar Surface Area: 113 Å2
Polarizability: 52.7±0.5 10-24cm3
Surface Tension: 49.5±7.0 dyne/cm
Molar Volume: 365.1±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) =  3.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  641.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  278.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.67E-015  (Modified Grain method)
    Subcooled liquid VP: 6.1E-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):  1.61
       log Kow used: 3.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.9688 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Thiophenes
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.08E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.688E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.35  (KowWin est)
  Log Kaw used:  -16.355  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.705
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4783
   Biowin2 (Non-Linear Model)     :   0.0676
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5888  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0156  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2774
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8640
 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):  8.13E-010 Pa (6.1E-012 mm Hg)
  Log Koa (Koawin est  ): 19.705
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.69E+003 
       Octanol/air (Koa) model:  1.24E+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 = 188.9180 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.679 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    :  2.942E+006
      Log Koc:  6.469 

 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 = 1.880 (BCF = 75.84)
       log Kow used: 3.35 (estimated)

 Volatilization from Water:
    Henry LC:  1.08E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.171E+015  hours   (4.879E+013 days)
    Half-Life from Model Lake : 1.277E+016  hours   (5.323E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              10.04  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.88  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       5.81e-007       0.812        1000       
   Water     5.22            4.32e+003    1000       
   Soil      94.4            8.64e+003    1000       
   Sediment  0.374           3.89e+004    0          
     Persistence Time: 7.33e+003 hr

Click to predict properties on the Chemicalize site


Advertisement