ChemSpider 2D Image | MFCD00187640 | C25H20O2

MFCD00187640

  • Molecular FormulaC25H20O2
  • Average mass352.425 Da
  • Monoisotopic mass352.146332 Da
  • ChemSpider ID1441557

More details:






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

1H-Indene-1,3(2H)-dione, 2-[[4-(1-methylethyl)phenyl]phenylmethylene]- [ACD/Index Name]
2-((4-ISOPROPYL-PHENYL)-PHENYL-METHYLENE)-INDAN-1,3-DIONE
2-[(4-Isopropylphenyl)(phenyl)methylen]-1H-inden-1,3(2H)-dion [German] [ACD/IUPAC Name]
2-[(4-Isopropylphenyl)(phenyl)methylene]-1H-indene-1,3(2H)-dione [ACD/IUPAC Name]
2-[(4-Isopropylphényl)(phényl)méthylène]-1H-indène-1,3(2H)-dione [French] [ACD/IUPAC Name]
2-[(4-Isopropyl-phenyl)-phenyl-methylene]-indan-1,3-dione
MFCD00187640
2-[phenyl-(4-propan-2-ylphenyl)methylidene]indene-1,3-dione
2-{phenyl[4-(propan-2-yl)phenyl]methylidene}-1H-indene-1,3(2H)-dione
2-{phenyl[4-(propan-2-yl)phenyl]methylidene}-2,3-dihydro-1H-indene-1,3-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00163795 [DBID]
ZINC02227657 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 524.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.8±3.0 kJ/mol
Flash Point: 193.1±27.1 °C
Index of Refraction: 1.640
Molar Refractivity: 106.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 6.69
ACD/LogD (pH 5.5): 5.59
ACD/BCF (pH 5.5): 10432.52
ACD/KOC (pH 5.5): 26178.97
ACD/LogD (pH 7.4): 5.59
ACD/BCF (pH 7.4): 10432.52
ACD/KOC (pH 7.4): 26178.97
Polar Surface Area: 34 Å2
Polarizability: 42.2±0.5 10-24cm3
Surface Tension: 50.1±3.0 dyne/cm
Molar Volume: 295.8±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) =  5.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  498.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.28E-010  (Modified Grain method)
    Subcooled liquid VP: 3.05E-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):  0.06134
       log Kow used: 5.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0039634 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 :   7.68E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.480E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.84  (KowWin est)
  Log Kaw used:  -9.503  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.343
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7762
   Biowin2 (Non-Linear Model)     :   0.3715
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3225  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2312  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0030
   Biowin6 (MITI Non-Linear Model):   0.0160
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2106
 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):  4.07E-006 Pa (3.05E-008 mm Hg)
  Log Koa (Koawin est  ): 15.343
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.738 
       Octanol/air (Koa) model:  541 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.964 
       Mackay model           :  0.983 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.6810 E-12 cm3/molecule-sec
      Half-Life =     0.472 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.659 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.091 Hrs
   Fraction sorbed to airborne particulates (phi): 0.974 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.203E+005
      Log Koc:  5.080 

 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 = 2.959 (BCF = 909.5)
       log Kow used: 5.84 (estimated)

 Volatilization from Water:
    Henry LC:  7.68E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.431E+008  hours   (5.963E+006 days)
    Half-Life from Model Lake : 1.561E+009  hours   (6.505E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              91.33  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.57  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       0.00127         0.996        1000       
   Water     3.91            900          1000       
   Soil      50.8            1.8e+003     1000       
   Sediment  45.3            8.1e+003     0          
     Persistence Time: 3.11e+003 hr




                    

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