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Search term: VCWHRRGGVPCIEU (Found by InChIKey (skeleton match))

ChemSpider 2D Image | 6-Methoxy-9-methyl-7-(3-methyl-2-buten-1-yl)[1,3]dioxolo[4,5-h]quinolin-8(9H)-one | C17H19NO4

6-Methoxy-9-methyl-7-(3-methyl-2-buten-1-yl)[1,3]dioxolo[4,5-h]quinolin-8(9H)-one

  • Molecular FormulaC17H19NO4
  • Average mass301.337 Da
  • Monoisotopic mass301.131409 Da
  • ChemSpider ID146651

More details:






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

1,3-Dioxolo[4,5-h]quinolin-8(9H)-one, 6-methoxy-9-methyl-7-(3-methyl-2-buten-1-yl)- [ACD/Index Name]
6-Methoxy-9-methyl-7-(3-methyl-2-buten-1-yl)[1,3]dioxolo[4,5-h]chinolin-8(9H)-on [German] [ACD/IUPAC Name]
6-Méthoxy-9-méthyl-7-(3-méthyl-2-butén-1-yl)[1,3]dioxolo[4,5-h]quinoléin-8(9H)-one [French] [ACD/IUPAC Name]
6-Methoxy-9-methyl-7-(3-methyl-2-buten-1-yl)[1,3]dioxolo[4,5-h]quinolin-8(9H)-one [ACD/IUPAC Name]
17232-50-7 [RN]
20702-83-4 [RN]
6-Methoxy-9-methyl-7-(3-methylbut-2-en-1-yl)-[1,3]dioxolo[4,5-h]quinolin-8(9H)-one
6-METHOXY-9-METHYL-7-(3-METHYLBUT-2-EN-1-YL)[1,3]DIOXOLO[4,5-H]QUINOLIN-8(9H)-ONE
6-METHOXY-9-METHYL-7-(3-METHYLBUT-2-EN-1-YL)-2H,8H,9H-[1,3]DIOXOLO[4,5-H]QUINOLIN-8-ONE
6-METHOXY-9-METHYL-7-(3-METHYLBUT-2-EN-1-YL)-2H-[1,3]DIOXOLO[4,5-H]QUINOLIN-8-ONE
More...

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

Density: 1.3±0.1 g/cm3
Boiling Point: 431.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.7±3.0 kJ/mol
Flash Point: 214.8±28.7 °C
Index of Refraction: 1.600
Molar Refractivity: 81.9±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.07
ACD/LogD (pH 5.5): 2.77
ACD/BCF (pH 5.5): 75.41
ACD/KOC (pH 5.5): 768.19
ACD/LogD (pH 7.4): 2.77
ACD/BCF (pH 7.4): 75.41
ACD/KOC (pH 7.4): 768.19
Polar Surface Area: 48 Å2
Polarizability: 32.5±0.5 10-24cm3
Surface Tension: 49.8±5.0 dyne/cm
Molar Volume: 239.6±5.0 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) =  0.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  433.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.95E-008  (Modified Grain method)
    Subcooled liquid VP: 1.26E-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):  1936
       log Kow used: 0.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  53609 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.34E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.042E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.93  (KowWin est)
  Log Kaw used:  -8.261  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.191
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2278
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4530  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5892  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0360
   Biowin6 (MITI Non-Linear Model):   0.0083
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1364
 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):  0.000168 Pa (1.26E-006 mm Hg)
  Log Koa (Koawin est  ): 9.191
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0179 
       Octanol/air (Koa) model:  0.000381 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.392 
       Mackay model           :  0.588 
       Octanol/air (Koa) model:  0.0296 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 408.3350 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.860 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   117.925003 E-17 cm3/molecule-sec
      Half-Life =     0.010 Days (at 7E11 mol/cm3)
      Half-Life =     13.994 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.49 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.93 (estimated)

 Volatilization from Water:
    Henry LC:  1.34E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.585E+006  hours   (3.16E+005 days)
    Half-Life from Model Lake : 8.274E+007  hours   (3.448E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       0.00261         0.17         1000       
   Water     42.9            900          1000       
   Soil      57              1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 922 hr




                    

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