ChemSpider 2D Image | Graveoline | C17H13NO3

Graveoline

  • Molecular FormulaC17H13NO3
  • Average mass279.290 Da
  • Monoisotopic mass279.089539 Da
  • ChemSpider ID314099

More details:






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

2-(1,3-Benzodioxol-5-yl)-1-methyl-4(1H)-chinolinon [German] [ACD/IUPAC Name]
2-(1,3-Benzodioxol-5-yl)-1-méthyl-4(1H)-quinoléinone [French] [ACD/IUPAC Name]
2-(1,3-Benzodioxol-5-yl)-1-methyl-4(1H)-quinolinone [ACD/IUPAC Name]
4(1H)-Quinolinone, 2-(1,3-benzodioxol-5-yl)-1-methyl- [ACD/Index Name]
485-61-0 [RN]
Graveoline
1-Methyl-2-(3,4-methylenedioxyphenyl)-4(1H)-quinolinone
1-methyl-2-[3',4'-(methylenedioxy)phenyl]-4-quinolone
2-(1,3-Benzodioxol-5-yl)-1-methyl-4(1H)-quinolinone, 9CI
2-(1,3-benzodioxol-5-yl)-1-methylquinolin-4-one
More...

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

C10689 [DBID]
NCGC00016465-01 [DBID]
NSC603064 [DBID]
Prestwick_165 [DBID]
Prestwick0_000674 [DBID]
Prestwick1_000674 [DBID]
SPBio_002688 [DBID]
ZINC00265501 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 436.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.3±3.0 kJ/mol
Flash Point: 217.9±28.7 °C
Index of Refraction: 1.653
Molar Refractivity: 77.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.50
ACD/LogD (pH 5.5): 2.52
ACD/BCF (pH 5.5): 48.29
ACD/KOC (pH 5.5): 558.37
ACD/LogD (pH 7.4): 2.52
ACD/BCF (pH 7.4): 48.30
ACD/KOC (pH 7.4): 558.47
Polar Surface Area: 39 Å2
Polarizability: 30.5±0.5 10-24cm3
Surface Tension: 53.6±3.0 dyne/cm
Molar Volume: 210.5±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) =  3.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  416.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.57E-008  (Modified Grain method)
    Subcooled liquid VP: 3.26E-006 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):  11.95
       log Kow used: 3.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9266 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 :   2.97E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.943E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.67  (KowWin est)
  Log Kaw used:  -9.916  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.586
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6800
   Biowin2 (Non-Linear Model)     :   0.7034
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1884  (months      )
   Biowin4 (Primary Survey Model) :   3.2888  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3884
   Biowin6 (MITI Non-Linear Model):   0.1452
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2157
 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):  0.000435 Pa (3.26E-006 mm Hg)
  Log Koa (Koawin est  ): 13.586
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0069 
       Octanol/air (Koa) model:  9.46 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.2 
       Mackay model           :  0.356 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.5084 E-12 cm3/molecule-sec
      Half-Life =     0.212 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.541 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 0.278 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  321.7
      Log Koc:  2.507 

 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 = 1.283 (BCF = 19.2)
       log Kow used: 3.67 (estimated)

 Volatilization from Water:
    Henry LC:  2.97E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.295E+008  hours   (1.373E+007 days)
    Half-Life from Model Lake : 3.594E+009  hours   (1.498E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              17.51  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.29  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       1.87e-005       3.66         1000       
   Water     8.92            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  1.18            1.3e+004     0          
     Persistence Time: 2.86e+003 hr




                    

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