ChemSpider 2D Image | 7-Methoxy-1-methyl-2-phenyl-4(1H)-quinolinone | C17H15NO2

7-Methoxy-1-methyl-2-phenyl-4(1H)-quinolinone

  • Molecular FormulaC17H15NO2
  • Average mass265.306 Da
  • Monoisotopic mass265.110291 Da
  • ChemSpider ID222483

More details:

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

4(1H)-Quinolinone, 7-methoxy-1-methyl-2-phenyl- [ACD/Index Name]
483-51-2 [RN]
7-Methoxy-1-methyl-2-phenyl-4(1H)-chinolinon [German] [ACD/IUPAC Name]
7-Méthoxy-1-méthyl-2-phényl-4(1H)-quinoléinone [French] [ACD/IUPAC Name]
7-Methoxy-1-methyl-2-phenyl-4(1H)-quinolinone [ACD/IUPAC Name]
492-73-9 [RN]
7-methoxy-1-methyl-2-phenyl-1,4-dihydroquinolin-4-one
7-METHOXY-1-METHYL-2-PHENYLQUINOLIN-4(1H)-ONE
7-methoxy-1-methyl-2-phenylquinolin-4-one
7-METHOXY-1-METHYL-2-PHENYL-QUINOLIN-4-ONE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AE-562/12222921 [DBID]
MLS000549198 [DBID]
NSC77150 [DBID]
SMR000113846 [DBID]
ZINC00346082 [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: 442.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.9±3.0 kJ/mol
Flash Point: 221.1±28.7 °C
Index of Refraction: 1.611
Molar Refractivity: 77.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.37
ACD/LogD (pH 5.5): 3.58
ACD/BCF (pH 5.5): 307.85
ACD/KOC (pH 5.5): 2102.57
ACD/LogD (pH 7.4): 3.58
ACD/BCF (pH 7.4): 307.87
ACD/KOC (pH 7.4): 2102.70
Polar Surface Area: 30 Å2
Polarizability: 30.7±0.5 10-24cm3
Surface Tension: 45.7±3.0 dyne/cm
Molar Volume: 223.3±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) =  2.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  389.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  147.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.58E-007  (Modified Grain method)
    Subcooled liquid VP: 1.49E-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):  238.4
       log Kow used: 2.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1752.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.29E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.256E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.24  (KowWin est)
  Log Kaw used:  -8.871  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.111
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2035
   Biowin2 (Non-Linear Model)     :   0.0063
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3489  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1499  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0239
   Biowin6 (MITI Non-Linear Model):   0.0111
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6001
 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):  0.00199 Pa (1.49E-005 mm Hg)
  Log Koa (Koawin est  ): 11.111
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00151 
       Octanol/air (Koa) model:  0.0317 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0517 
       Mackay model           :  0.108 
       Octanol/air (Koa) model:  0.717 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 283.3238 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.181 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.325000 E-17 cm3/molecule-sec
      Half-Life =     0.181 Days (at 7E11 mol/cm3)
      Half-Life =      4.348 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0798 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  479.6
      Log Koc:  2.681 

 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 = 1.023 (BCF = 10.54)
       log Kow used: 2.24 (estimated)

 Volatilization from Water:
    Henry LC:  3.29E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.899E+007  hours   (1.208E+006 days)
    Half-Life from Model Lake : 3.162E+008  hours   (1.318E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.54  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.44  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       0.000308        0.75         1000       
   Water     19.2            900          1000       
   Soil      80.7            1.8e+003     1000       
   Sediment  0.102           8.1e+003     0          
     Persistence Time: 1.53e+003 hr

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