ChemSpider 2D Image | 2-(2-Isopropoxy-3-methoxybenzylidene)-1H-indene-1,3(2H)-dione | C20H18O4

2-(2-Isopropoxy-3-methoxybenzylidene)-1H-indene-1,3(2H)-dione

  • Molecular FormulaC20H18O4
  • Average mass322.354 Da
  • Monoisotopic mass322.120514 Da
  • ChemSpider ID614400

More details:

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

1H-Indene-1,3(2H)-dione, 2-[[3-methoxy-2-(1-methylethoxy)phenyl]methylene]- [ACD/Index Name]
2-(2-Isopropoxy-3-methoxybenzyliden)-1H-inden-1,3(2H)-dion [German] [ACD/IUPAC Name]
2-(2-Isopropoxy-3-methoxybenzylidene)-1H-indene-1,3(2H)-dione [ACD/IUPAC Name]
2-(2-Isopropoxy-3-méthoxybenzylidène)-1H-indène-1,3(2H)-dione [French] [ACD/IUPAC Name]
2-(2-Isopropoxy-3-methoxy-benzylidene)-indan-1,3-dione
2-[(3-methoxy-2-propan-2-yloxyphenyl)methylidene]indene-1,3-dione
2-[3-methoxy-2-(propan-2-yloxy)benzylidene]-1H-indene-1,3(2H)-dione
431940-53-3 [RN]
AC1LE1A8
AGN-PC-0JV6V4
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AM-879/41239024 [DBID]
ChemDiv3_003897 [DBID]
ZINC00088988 [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: 496.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.4±3.0 kJ/mol
    Flash Point: 219.2±28.8 °C
    Index of Refraction: 1.623
    Molar Refractivity: 91.9±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.71
    ACD/LogD (pH 5.5): 3.80
    ACD/BCF (pH 5.5): 454.87
    ACD/KOC (pH 5.5): 2780.48
    ACD/LogD (pH 7.4): 3.80
    ACD/BCF (pH 7.4): 454.87
    ACD/KOC (pH 7.4): 2780.48
    Polar Surface Area: 53 Å2
    Polarizability: 36.4±0.5 10-24cm3
    Surface Tension: 50.8±3.0 dyne/cm
    Molar Volume: 260.7±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) =  3.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  452.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.45E-009  (Modified Grain method)
    Subcooled liquid VP: 4.16E-007 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):  3.63
       log Kow used: 3.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.11854 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 :   5.44E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.874E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.98  (KowWin est)
  Log Kaw used:  -10.653  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.633
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8716
   Biowin2 (Non-Linear Model)     :   0.8831
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3256  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4924  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3933
   Biowin6 (MITI Non-Linear Model):   0.1624
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7378
 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):  5.55E-005 Pa (4.16E-007 mm Hg)
  Log Koa (Koawin est  ): 14.633
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0541 
       Octanol/air (Koa) model:  105 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.661 
       Mackay model           :  0.812 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.8806 E-12 cm3/molecule-sec
      Half-Life =     0.255 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.065 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): 0.737 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  931.9
      Log Koc:  2.969 

 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 = 1.523 (BCF = 33.38)
       log Kow used: 3.98 (estimated)

 Volatilization from Water:
    Henry LC:  5.44E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.932E+009  hours   (8.051E+007 days)
    Half-Life from Model Lake : 2.108E+010  hours   (8.783E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              29.16  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    28.84  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       1.44e-005       4.18         1000       
   Water     11              900          1000       
   Soil      86.6            1.8e+003     1000       
   Sediment  2.47            8.1e+003     0          
     Persistence Time: 1.89e+003 hr

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