ChemSpider 2D Image | 3-{[Benzyl(2-thienylmethyl)amino][1-(2-methyl-2-propanyl)-1H-tetrazol-5-yl]methyl}-7-methyl-2(1H)-quinolinone | C28H30N6OS

3-{[Benzyl(2-thienylmethyl)amino][1-(2-methyl-2-propanyl)-1H-tetrazol-5-yl]methyl}-7-methyl-2(1H)-quinolinone

  • Molecular FormulaC28H30N6OS
  • Average mass498.642 Da
  • Monoisotopic mass498.220184 Da
  • ChemSpider ID2402204

More details:

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

2(1H)-Quinolinone, 3-[[1-(1,1-dimethylethyl)-1H-tetrazol-5-yl][(phenylmethyl)(2-thienylmethyl)amino]methyl]-7-methyl- [ACD/Index Name]
3-{[Benzyl(2-thienylmethyl)amino][1-(2-methyl-2-propanyl)-1H-tetrazol-5-yl]methyl}-7-methyl-2(1H)-chinolinon [German] [ACD/IUPAC Name]
3-{[Benzyl(2-thiénylméthyl)amino][1-(2-méthyl-2-propanyl)-1H-tétrazol-5-yl]méthyl}-7-méthyl-2(1H)-quinoléinone [French] [ACD/IUPAC Name]
3-{[Benzyl(2-thienylmethyl)amino][1-(2-methyl-2-propanyl)-1H-tetrazol-5-yl]methyl}-7-methyl-2(1H)-quinolinone [ACD/IUPAC Name]

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

BAS 04418868 [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: 696.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 102.0±3.0 kJ/mol
Flash Point: 375.1±31.5 °C
Index of Refraction: 1.671
Molar Refractivity: 147.4±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 6.86
ACD/LogD (pH 5.5): 5.36
ACD/BCF (pH 5.5): 7040.33
ACD/KOC (pH 5.5): 19749.32
ACD/LogD (pH 7.4): 5.37
ACD/BCF (pH 7.4): 7047.29
ACD/KOC (pH 7.4): 19768.83
Polar Surface Area: 104 Å2
Polarizability: 58.4±0.5 10-24cm3
Surface Tension: 50.0±7.0 dyne/cm
Molar Volume: 394.3±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) =  4.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  683.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  298.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.24E-016  (Modified Grain method)
    Subcooled liquid VP: 4.72E-013 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):  0.1115
       log Kow used: 4.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.44348 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 :   9.19E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.495E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.47  (KowWin est)
  Log Kaw used:  -16.425  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.895
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5139
   Biowin2 (Non-Linear Model)     :   0.0497
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5232  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8287  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6438
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6380
 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):  6.29E-011 Pa (4.72E-013 mm Hg)
  Log Koa (Koawin est  ): 20.895
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.77E+004 
       Octanol/air (Koa) model:  1.93E+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 = 265.9286 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.959 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    :  7.192E+007
      Log Koc:  7.857 

 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 = 2.741 (BCF = 551)
       log Kow used: 4.47 (estimated)

 Volatilization from Water:
    Henry LC:  9.19E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.423E+015  hours   (5.928E+013 days)
    Half-Life from Model Lake : 1.552E+016  hours   (6.467E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              54.44  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    53.93  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       6.19e-006       0.653        1000       
   Water     3.61            4.32e+003    1000       
   Soil      91.3            8.64e+003    1000       
   Sediment  5.11            3.89e+004    0          
     Persistence Time: 8.54e+003 hr

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