ChemSpider 2D Image | 6,7-Dimethoxy-3-isochromanone | C11H12O4

6,7-Dimethoxy-3-isochromanone

  • Molecular FormulaC11H12O4
  • Average mass208.211 Da
  • Monoisotopic mass208.073563 Da
  • ChemSpider ID297416

More details:

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

16135-41-4 [RN]
3H-2-Benzopyran-3-one, 1,4-dihydro-6,7-dimethoxy- [ACD/Index Name]
6,7-Dimethoxy-1,4-dihydro-3H-2-benzopyran-3-one
6,7-Dimethoxy-1,4-dihydro-3H-isochromen-3-on [German] [ACD/IUPAC Name]
6,7-DIMETHOXY-1,4-DIHYDRO-3H-ISOCHROMEN-3-ONE [ACD/IUPAC Name]
6,7-Diméthoxy-1,4-dihydro-3H-isochromén-3-one [French] [ACD/IUPAC Name]
6,7-Dimethoxy-3-isochromanone
6,7-dimethoxyisochroman-3-one
MFCD00011571 [MDL number]
(3Z)-2,3-Dihydro-3-[[[4-[methyl[(4-methyl-1-piperazinyl)acetyl]amino]phenyl]amino]phenylmethylene]-2-oxo-1H-indole-6-carboxylic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
CDS1_000088 [DBID]
DivK1c_001128 [DBID]
Maybridge1_002376 [DBID]
NSC345781 [DBID]
ZINC01580210 [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: 398.0±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.9±3.0 kJ/mol
    Flash Point: 180.8±27.9 °C
    Index of Refraction: 1.535
    Molar Refractivity: 53.5±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.49
    ACD/LogD (pH 5.5): 0.93
    ACD/BCF (pH 5.5): 2.98
    ACD/KOC (pH 5.5): 76.07
    ACD/LogD (pH 7.4): 0.93
    ACD/BCF (pH 7.4): 2.98
    ACD/KOC (pH 7.4): 76.07
    Polar Surface Area: 45 Å2
    Polarizability: 21.2±0.5 10-24cm3
    Surface Tension: 41.2±3.0 dyne/cm
    Molar Volume: 171.8±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) =  0.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  343.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  102.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.27E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000185 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):  1.191e+004
       log Kow used: 0.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  253.32 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.82E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.522E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.61  (KowWin est)
  Log Kaw used:  -6.128  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.738
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1411
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6882  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8620  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7328
   Biowin6 (MITI Non-Linear Model):   0.8370
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8848
 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):  0.0247 Pa (0.000185 mm Hg)
  Log Koa (Koawin est  ): 6.738
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000122 
       Octanol/air (Koa) model:  1.34E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00437 
       Mackay model           :  0.00964 
       Octanol/air (Koa) model:  0.000107 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.1126 E-12 cm3/molecule-sec
      Half-Life =     0.209 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.511 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  75.58
      Log Koc:  1.878 

 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: 0.61 (estimated)

 Volatilization from Water:
    Henry LC:  1.82E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.642E+004  hours   (1934 days)
    Half-Life from Model Lake : 5.065E+005  hours   (2.111E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.155           5.02         1000       
   Water     46.9            900          1000       
   Soil      52.8            1.8e+003     1000       
   Sediment  0.0937          8.1e+003     0          
     Persistence Time: 792 hr

    Click to predict properties on the Chemicalize site


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