ChemSpider 2D Image | 3-{[1-(4-Fluorobenzyl)-1H-tetrazol-5-yl](1-piperidinyl)methyl}-7-methyl-2(1H)-quinolinone | C24H25FN6O

3-{[1-(4-Fluorobenzyl)-1H-tetrazol-5-yl](1-piperidinyl)methyl}-7-methyl-2(1H)-quinolinone

  • Molecular FormulaC24H25FN6O
  • Average mass432.493 Da
  • Monoisotopic mass432.207397 Da
  • ChemSpider ID2433833

More details:

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

2(1H)-Quinolinone, 3-[[1-[(4-fluorophenyl)methyl]-1H-tetrazol-5-yl]-1-piperidinylmethyl]-7-methyl- [ACD/Index Name]
3-{[1-(4-Fluorbenzyl)-1H-tetrazol-5-yl](1-piperidinyl)methyl}-7-methyl-2(1H)-chinolinon [German] [ACD/IUPAC Name]
3-{[1-(4-Fluorobenzyl)-1H-tétrazol-5-yl](1-pipéridinyl)méthyl}-7-méthyl-2(1H)-quinoléinone [French] [ACD/IUPAC Name]
3-{[1-(4-Fluorobenzyl)-1H-tetrazol-5-yl](1-piperidinyl)methyl}-7-methyl-2(1H)-quinolinone [ACD/IUPAC Name]

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

ASN 04187081 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 680.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 99.8±3.0 kJ/mol
Flash Point: 365.2±31.5 °C
Index of Refraction: 1.693
Molar Refractivity: 121.1±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.81
ACD/LogD (pH 5.5): 3.39
ACD/BCF (pH 5.5): 189.20
ACD/KOC (pH 5.5): 1237.22
ACD/LogD (pH 7.4): 3.66
ACD/BCF (pH 7.4): 354.71
ACD/KOC (pH 7.4): 2319.52
Polar Surface Area: 76 Å2
Polarizability: 48.0±0.5 10-24cm3
Surface Tension: 53.2±7.0 dyne/cm
Molar Volume: 315.8±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) =  3.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  612.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  265.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.81E-014  (Modified Grain method)
    Subcooled liquid VP: 3.37E-011 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):  3.997
       log Kow used: 3.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  58.841 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 :   1.08E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.112E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.14  (KowWin est)
  Log Kaw used:  -15.355  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.495
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2088
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4526  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0861  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3770
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4943
 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):  4.49E-009 Pa (3.37E-011 mm Hg)
  Log Koa (Koawin est  ): 18.495
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  668 
       Octanol/air (Koa) model:  7.67E+005 
   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 = 249.0455 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.515 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    :  8.85E+006
      Log Koc:  6.947 

 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 = 1.718 (BCF = 52.22)
       log Kow used: 3.14 (estimated)

 Volatilization from Water:
    Henry LC:  1.08E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.127E+014  hours   (4.698E+012 days)
    Half-Life from Model Lake :  1.23E+015  hours   (5.125E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               7.07  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.94  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       1.04e-006       0.682        1000       
   Water     6.05            4.32e+003    1000       
   Soil      93.7            8.64e+003    1000       
   Sediment  0.245           3.89e+004    0          
     Persistence Time: 6.87e+003 hr

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