ChemSpider 2D Image | CHEMBRDG-BB 5688348 | C15H17NO3

CHEMBRDG-BB 5688348

  • Molecular FormulaC15H17NO3
  • Average mass259.300 Da
  • Monoisotopic mass259.120850 Da
  • ChemSpider ID691145

More details:






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

332150-27-3 [RN]
4(1H)-Quinolinone, 6-methoxy-2-methyl-3-(3-oxobutyl)- [ACD/Index Name]
6-Methoxy-2-methyl-3-(3-oxobutyl)-4(1H)-chinolinon [German] [ACD/IUPAC Name]
6-Méthoxy-2-méthyl-3-(3-oxobutyl)-4(1H)-quinoléinone [French] [ACD/IUPAC Name]
6-Methoxy-2-methyl-3-(3-oxobutyl)-4(1H)-quinolinone [ACD/IUPAC Name]
CHEMBRDG-BB 5688348
4-(4-hydroxy-6-methoxy-2-methyl-3-quinolinyl)-2-butanone
4-(4-hydroxy-6-methoxy-2-methylquinolin-3-yl)butan-2-one
4-(4-Hydroxy-6-methoxy-2-methyl-quinolin-3-yl)-butan-2-one
6-methoxy-2-methyl-3-(3-oxobutyl)-1H-quinolin-4-one
More...

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

BAS 00733455 [DBID]
ZINC00290638 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 424.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.8±3.0 kJ/mol
Flash Point: 210.2±28.7 °C
Index of Refraction: 1.535
Molar Refractivity: 71.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.38
ACD/LogD (pH 5.5): 2.43
ACD/BCF (pH 5.5): 41.49
ACD/KOC (pH 5.5): 500.45
ACD/LogD (pH 7.4): 2.43
ACD/BCF (pH 7.4): 41.61
ACD/KOC (pH 7.4): 501.93
Polar Surface Area: 55 Å2
Polarizability: 28.3±0.5 10-24cm3
Surface Tension: 37.9±3.0 dyne/cm
Molar Volume: 229.8±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) =  1.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  394.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  158.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.78E-007  (Modified Grain method)
    Subcooled liquid VP: 1.12E-005 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):  507.9
       log Kow used: 1.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  784.18 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.62E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.211E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.89  (KowWin est)
  Log Kaw used:  -10.830  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.720
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5359
   Biowin2 (Non-Linear Model)     :   0.2248
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3881  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3979  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3384
   Biowin6 (MITI Non-Linear Model):   0.1279
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5205
 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):  0.00149 Pa (1.12E-005 mm Hg)
  Log Koa (Koawin est  ): 12.720
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00201 
       Octanol/air (Koa) model:  1.29 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0677 
       Mackay model           :  0.138 
       Octanol/air (Koa) model:  0.99 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  62.3090 E-12 cm3/molecule-sec
      Half-Life =     0.172 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.060 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.103 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  24.1
      Log Koc:  1.382 

 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 = -0.083 (BCF = 0.8266)
       log Kow used: 1.89 (estimated)

 Volatilization from Water:
    Henry LC:  3.62E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.604E+009  hours   (1.085E+008 days)
    Half-Life from Model Lake : 2.841E+010  hours   (1.184E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.16  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.06  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       3.94e-006       1.96         1000       
   Water     25.1            900          1000       
   Soil      74.8            1.8e+003     1000       
   Sediment  0.0859          8.1e+003     0          
     Persistence Time: 1.37e+003 hr




                    

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