ChemSpider 2D Image | MFCD03140941 | C17H12O4

MFCD03140941

  • Molecular FormulaC17H12O4
  • Average mass280.275 Da
  • Monoisotopic mass280.073547 Da
  • ChemSpider ID2184559

More details:

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

1H-Indene-1,3(2H)-dione, 2-[(3-hydroxy-4-methoxyphenyl)methylene]- [ACD/Index Name]
2-(3-Hydroxy-4-methoxybenzyliden)-1H-inden-1,3(2H)-dion [German] [ACD/IUPAC Name]
2-(3-Hydroxy-4-methoxybenzylidene)-1H-indene-1,3(2H)-dione [ACD/IUPAC Name]
2-(3-Hydroxy-4-méthoxybenzylidène)-1H-indène-1,3(2H)-dione [French] [ACD/IUPAC Name]
MFCD03140941
2-(3-hydroxy-4-methoxy-benzylidene)indane-1,3-quinone
2-[(3-hydroxy-4-methoxyphenyl)methylene]cyclopenta[1,2-a]benzene-1,3-dione
2-[(3-hydroxy-4-methoxyphenyl)methylidene]indene-1,3-dione
58161-75-4 [RN]
FKPKGGGAKSMQEJ-UHFFFAOYSA-N

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

AM-879/41297490 [DBID]
ZINC04204862 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 536.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.3±3.0 kJ/mol
    Flash Point: 204.4±23.6 °C
    Index of Refraction: 1.699
    Molar Refractivity: 77.9±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.09
    ACD/LogD (pH 5.5): 2.53
    ACD/BCF (pH 5.5): 49.52
    ACD/KOC (pH 5.5): 568.45
    ACD/LogD (pH 7.4): 2.53
    ACD/BCF (pH 7.4): 48.77
    ACD/KOC (pH 7.4): 559.90
    Polar Surface Area: 64 Å2
    Polarizability: 30.9±0.5 10-24cm3
    Surface Tension: 65.8±3.0 dyne/cm
    Molar Volume: 201.7±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) =  2.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  447.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.82E-009  (Modified Grain method)
    Subcooled liquid VP: 9.28E-008 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):  68.86
       log Kow used: 2.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  44.058 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.43E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.747E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.77  (KowWin est)
  Log Kaw used:  -13.654  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.424
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8755
   Biowin2 (Non-Linear Model)     :   0.7824
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5331  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5157  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4374
   Biowin6 (MITI Non-Linear Model):   0.2317
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5101
 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):  1.24E-005 Pa (9.28E-008 mm Hg)
  Log Koa (Koawin est  ): 16.424
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.242 
       Octanol/air (Koa) model:  6.52E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.898 
       Mackay model           :  0.951 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.4672 E-12 cm3/molecule-sec
      Half-Life =     0.271 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.252 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
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.924 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  728.4
      Log Koc:  2.862 

 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 = 0.593 (BCF = 3.913)
       log Kow used: 2.77 (estimated)

 Volatilization from Water:
    Henry LC:  5.43E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.805E+012  hours   (7.521E+010 days)
    Half-Life from Model Lake : 1.969E+013  hours   (8.205E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               4.15  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.04  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       5.57e-008       4.35         1000       
   Water     13.9            900          1000       
   Soil      85.9            1.8e+003     1000       
   Sediment  0.194           8.1e+003     0          
     Persistence Time: 1.73e+003 hr

    Click to predict properties on the Chemicalize site


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