ChemSpider 2D Image | 3-[(1-Benzyl-1H-tetrazol-5-yl)(4-phenyl-1-piperazinyl)methyl]-7-methyl-2(1H)-quinolinone | C29H29N7O

3-[(1-Benzyl-1H-tetrazol-5-yl)(4-phenyl-1-piperazinyl)methyl]-7-methyl-2(1H)-quinolinone

  • Molecular FormulaC29H29N7O
  • Average mass491.587 Da
  • Monoisotopic mass491.243347 Da
  • ChemSpider ID563161

More details:

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

2(1H)-Quinolinone, 7-methyl-3-[[1-(phenylmethyl)-1H-tetrazol-5-yl](4-phenyl-1-piperazinyl)methyl]- [ACD/Index Name]
3-[(1-Benzyl-1H-tetrazol-5-yl)(4-phenyl-1-piperazinyl)methyl]-7-methyl-2(1H)-chinolinon [German] [ACD/IUPAC Name]
3-[(1-Benzyl-1H-tétrazol-5-yl)(4-phényl-1-pipérazinyl)méthyl]-7-méthyl-2(1H)-quinoléinone [French] [ACD/IUPAC Name]
3-[(1-Benzyl-1H-tetrazol-5-yl)(4-phenyl-1-piperazinyl)methyl]-7-methyl-2(1H)-quinolinone [ACD/IUPAC Name]
3-[(1-Benzyl-1H-tetrazol-5-yl)-(4-phenyl-piperazin-1-yl)-methyl]-7-methyl-1H-quinolin-2-one

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

ASN 03777422 [DBID]
MLS000071952 [DBID]
SMR000002494 [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: 758.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 110.5±3.0 kJ/mol
Flash Point: 412.4±32.9 °C
Index of Refraction: 1.704
Molar Refractivity: 145.7±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.50
ACD/LogD (pH 5.5): 3.28
ACD/BCF (pH 5.5): 126.79
ACD/KOC (pH 5.5): 720.04
ACD/LogD (pH 7.4): 3.93
ACD/BCF (pH 7.4): 563.02
ACD/KOC (pH 7.4): 3197.47
Polar Surface Area: 79 Å2
Polarizability: 57.7±0.5 10-24cm3
Surface Tension: 55.6±7.0 dyne/cm
Molar Volume: 375.3±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) =  3.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  701.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  306.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.04E-016  (Modified Grain method)
    Subcooled liquid VP: 1.5E-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):  1.243
       log Kow used: 3.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3 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 :   6.09E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.412E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.30  (KowWin est)
  Log Kaw used:  -18.604  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.904
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6240
   Biowin2 (Non-Linear Model)     :   0.1749
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5182  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7092  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6255
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.5853
 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):  2E-011 Pa (1.5E-013 mm Hg)
  Log Koa (Koawin est  ): 21.904
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.5E+005 
       Octanol/air (Koa) model:  1.97E+009 
   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 = 358.2631 E-12 cm3/molecule-sec
      Half-Life =     0.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.496 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    :  1.165E+008
      Log Koc:  8.066 

 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 = 1.838 (BCF = 68.8)
       log Kow used: 3.30 (estimated)

 Volatilization from Water:
    Henry LC:  6.09E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.132E+017  hours   (8.882E+015 days)
    Half-Life from Model Lake : 2.325E+018  hours   (9.689E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               9.22  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.07  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       1.62e-007       0.529        1000       
   Water     5.38            4.32e+003    1000       
   Soil      94.3            8.64e+003    1000       
   Sediment  0.336           3.89e+004    0          
     Persistence Time: 7.23e+003 hr

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