ChemSpider 2D Image | 2-(2,4-Dimethylphenyl)-1H-indene-1,3(2H)-dione | C17H14O2

2-(2,4-Dimethylphenyl)-1H-indene-1,3(2H)-dione

  • Molecular FormulaC17H14O2
  • Average mass250.292 Da
  • Monoisotopic mass250.099380 Da
  • ChemSpider ID133496

More details:

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

1H-Indene-1,3(2H)-dione, 2-(2,4-dimethylphenyl)- [ACD/Index Name]
2-(2,4-Dimethylphenyl)-1H-inden-1,3(2H)-dion [German] [ACD/IUPAC Name]
2-(2,4-Dimethylphenyl)-1H-indene-1,3(2H)-dione [ACD/IUPAC Name]
2-(2,4-Diméthylphényl)-1H-indène-1,3(2H)-dione [French] [ACD/IUPAC Name]
2-(2,4-dimethylphenyl)indan-1,3-dione
2-(2,4-Dimethyl-phenyl)-indan-1,3-dione
2-(2,4-dimethylphenyl)indene-1,3-dione
7561-62-8 [RN]
DMID

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

Density: 1.2±0.1 g/cm3
Boiling Point: 436.8±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: 163.0±25.7 °C
Index of Refraction: 1.616
Molar Refractivity: 72.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.22
ACD/LogD (pH 5.5): 4.14
ACD/BCF (pH 5.5): 820.62
ACD/KOC (pH 5.5): 4238.72
ACD/LogD (pH 7.4): 4.06
ACD/BCF (pH 7.4): 685.71
ACD/KOC (pH 7.4): 3541.87
Polar Surface Area: 34 Å2
Polarizability: 28.9±0.5 10-24cm3
Surface Tension: 49.1±3.0 dyne/cm
Molar Volume: 208.3±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) =  3.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  396.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  144.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.34E-007  (Modified Grain method)
    Subcooled liquid VP: 1.03E-005 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):  10.8
       log Kow used: 3.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26.702 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.83E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.933E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.91  (KowWin est)
  Log Kaw used:  -7.623  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.533
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8061
   Biowin2 (Non-Linear Model)     :   0.5695
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3765  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2366  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3337
   Biowin6 (MITI Non-Linear Model):   0.2116
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4406
 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):  0.00137 Pa (1.03E-005 mm Hg)
  Log Koa (Koawin est  ): 11.533
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00218 
       Octanol/air (Koa) model:  0.0838 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0731 
       Mackay model           :  0.149 
       Octanol/air (Koa) model:  0.87 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.7108 E-12 cm3/molecule-sec
      Half-Life =     0.604 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.247 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.111 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  917.4
      Log Koc:  2.963 

 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 = 1.470 (BCF = 29.54)
       log Kow used: 3.91 (estimated)

 Volatilization from Water:
    Henry LC:  5.83E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.589E+006  hours   (6.62E+004 days)
    Half-Life from Model Lake : 1.733E+007  hours   (7.222E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              26.13  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    25.84  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       0.00458         14.5         1000       
   Water     11.1            900          1000       
   Soil      86.8            1.8e+003     1000       
   Sediment  2.12            8.1e+003     0          
     Persistence Time: 1.87e+003 hr

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