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Search term: 17941066 (Found by CSID)
ChemSpider 2D Image | 3-Benzyl-1-butyl-4-hydroxy-2(1H)-quinolinone | C20H21NO2

3-Benzyl-1-butyl-4-hydroxy-2(1H)-quinolinone

  • Molecular FormulaC20H21NO2
  • Average mass307.386 Da
  • Monoisotopic mass307.157227 Da
  • ChemSpider ID17941066

More details:

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

2(1H)-Quinolinone, 1-butyl-4-hydroxy-3-(phenylmethyl)- [ACD/Index Name]
3-benzyl-1-butyl-4-hydroxy-1,2-dihydroquinolin-2-one
3-Benzyl-1-butyl-4-hydroxy-2(1H)-chinolinon [German] [ACD/IUPAC Name]
3-Benzyl-1-butyl-4-hydroxy-2(1H)-quinoléinone [French] [ACD/IUPAC Name]
3-Benzyl-1-butyl-4-hydroxy-2(1H)-quinolinone [ACD/IUPAC Name]
3-Benzyl-1-butyl-4-hydroxyquinolin-2(1H)-one
144603-06-5 [RN]
3-Benzyl-1-butyl-2-hydroxyquinolin-4-one
3-benzyl-1-butyl-4-hydroxyquinolin-2-one
AC1LVVED
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AE-406/41055855 [DBID]
CDS1_001014 [DBID]
Maybridge1_005766 [DBID]
MLS000046992 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 457.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.7±3.0 kJ/mol
    Flash Point: 230.7±28.7 °C
    Index of Refraction: 1.621
    Molar Refractivity: 91.1±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.20
    ACD/LogD (pH 5.5): 3.14
    ACD/BCF (pH 5.5): 94.37
    ACD/KOC (pH 5.5): 545.32
    ACD/LogD (pH 7.4): 1.37
    ACD/BCF (pH 7.4): 1.60
    ACD/KOC (pH 7.4): 9.25
    Polar Surface Area: 41 Å2
    Polarizability: 36.1±0.5 10-24cm3
    Surface Tension: 52.0±3.0 dyne/cm
    Molar Volume: 259.0±3.0 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) =  3.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  492.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.4E-012  (Modified Grain method)
    Subcooled liquid VP: 3.07E-010 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):  4.353
       log Kow used: 3.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.41252 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.16E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.159E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.99  (KowWin est)
  Log Kaw used:  -10.324  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.314
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2613
   Biowin2 (Non-Linear Model)     :   0.9987
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8711  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9446  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2523
   Biowin6 (MITI Non-Linear Model):   0.1003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6808
 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):  4.09E-008 Pa (3.07E-010 mm Hg)
  Log Koa (Koawin est  ): 14.314
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  73.3 
       Octanol/air (Koa) model:  50.6 
   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 =  63.5319 E-12 cm3/molecule-sec
      Half-Life =     0.168 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.020 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   163.799988 E-17 cm3/molecule-sec
      Half-Life =     0.007 Days (at 7E11 mol/cm3)
      Half-Life =     10.075 Min
   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    :  1123
      Log Koc:  3.050 

 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 = 2.372 (BCF = 235.5)
       log Kow used: 3.99 (estimated)

 Volatilization from Water:
    Henry LC:  1.16E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.849E+008  hours   (3.687E+007 days)
    Half-Life from Model Lake : 9.654E+009  hours   (4.022E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              29.61  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    29.29  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       0.0134          0.161        1000       
   Water     22.5            360          1000       
   Soil      74.7            720          1000       
   Sediment  2.8             3.24e+003    0          
     Persistence Time: 510 hr

    Click to predict properties on the Chemicalize site


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