ChemSpider 2D Image | 8-Methyl-3-{[{1-[1-(2-phenylethyl)-1H-tetrazol-5-yl]propyl}(2-thienylmethyl)amino]methyl}-2(1H)-quinolinone | C28H30N6OS

8-Methyl-3-{[{1-[1-(2-phenylethyl)-1H-tetrazol-5-yl]propyl}(2-thienylmethyl)amino]methyl}-2(1H)-quinolinone

  • Molecular FormulaC28H30N6OS
  • Average mass498.642 Da
  • Monoisotopic mass498.220184 Da
  • ChemSpider ID2452225

More details:

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

2(1H)-Quinolinone, 8-methyl-3-[[[1-[1-(2-phenylethyl)-1H-tetrazol-5-yl]propyl](2-thienylmethyl)amino]methyl]- [ACD/Index Name]
8-Methyl-3-{[{1-[1-(2-phenylethyl)-1H-tetrazol-5-yl]propyl}(2-thienylmethyl)amino]methyl}-2(1H)-chinolinon [German] [ACD/IUPAC Name]
8-Méthyl-3-{[{1-[1-(2-phényléthyl)-1H-tétrazol-5-yl]propyl}(2-thiénylméthyl)amino]méthyl}-2(1H)-quinoléinone [French] [ACD/IUPAC Name]
8-Methyl-3-{[{1-[1-(2-phenylethyl)-1H-tetrazol-5-yl]propyl}(2-thienylmethyl)amino]methyl}-2(1H)-quinolinone [ACD/IUPAC Name]

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

ASN 05305226 [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: 724.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 105.8±3.0 kJ/mol
Flash Point: 392.0±32.9 °C
Index of Refraction: 1.678
Molar Refractivity: 147.3±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 6.21
ACD/LogD (pH 5.5): 4.85
ACD/BCF (pH 5.5): 2841.47
ACD/KOC (pH 5.5): 10285.52
ACD/LogD (pH 7.4): 4.85
ACD/BCF (pH 7.4): 2873.56
ACD/KOC (pH 7.4): 10401.70
Polar Surface Area: 104 Å2
Polarizability: 58.4±0.5 10-24cm3
Surface Tension: 52.0±7.0 dyne/cm
Molar Volume: 390.7±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) =  4.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  694.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  303.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.78E-016  (Modified Grain method)
    Subcooled liquid VP: 2.31E-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):  0.08958
       log Kow used: 4.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.18018 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]:  1.304E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.58  (KowWin est)
  Log Kaw used:  -16.425  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.005
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7525
   Biowin2 (Non-Linear Model)     :   0.3429
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6605  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9136  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5640
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1811
 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):  3.08E-011 Pa (2.31E-013 mm Hg)
  Log Koa (Koawin est  ): 21.005
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.74E+004 
       Octanol/air (Koa) model:  2.48E+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 = 217.6549 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.590 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    :  1.073E+008
      Log Koc:  8.031 

 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 = 2.827 (BCF = 670.9)
       log Kow used: 4.58 (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:              60.17  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    59.61  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-005       0.744        1000       
   Water     3.49            4.32e+003    1000       
   Soil      90.1            8.64e+003    1000       
   Sediment  6.44            3.89e+004    0          
     Persistence Time: 8.67e+003 hr

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