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Search term: POVRXYLNLVVNGW (Found by InChIKey (skeleton match))
ChemSpider 2D Image | MFCD00003784 | C21H14O

MFCD00003784

  • Molecular FormulaC21H14O
  • Average mass282.335 Da
  • Monoisotopic mass282.104462 Da
  • ChemSpider ID67116

More details:

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

1801-42-9 [RN]
1H-Inden-1-one, 2,3-diphenyl- [ACD/Index Name]
2,3-Diphenyl-1H-inden-1-on [German] [ACD/IUPAC Name]
2,3-Diphenyl-1H-inden-1-one [ACD/IUPAC Name]
2,3-Diphényl-1H-indén-1-one [French] [ACD/IUPAC Name]
2,3-DIPHENYL-1-INDENONE
217-290-1 [EINECS]
MFCD00003784
"2,3-DIPHENYL-1H-INDEN-1-ONE"
"2,3-DIPHENYL-1-INDENONE"
More...

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

H3L707J8Y8 [DBID]
C14657 [DBID]
CDS1_002511 [DBID]
ChemDiv1_018767 [DBID]
D209007_ALDRICH [DBID]
DivK1c_003551 [DBID]
NCIOpen2_002386 [DBID]
NSC 401880 [DBID]
NSC 60783 [DBID]
NSC401880 [DBID]
More...

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

Density: 1.2±0.1 g/cm3
Boiling Point: 448.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.7±3.0 kJ/mol
Flash Point: 197.9±23.7 °C
Index of Refraction: 1.671
Molar Refractivity: 87.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.87
ACD/LogD (pH 5.5): 5.45
ACD/BCF (pH 5.5): 8216.81
ACD/KOC (pH 5.5): 22066.59
ACD/LogD (pH 7.4): 5.45
ACD/BCF (pH 7.4): 8216.81
ACD/KOC (pH 7.4): 22066.59
Polar Surface Area: 17 Å2
Polarizability: 34.5±0.5 10-24cm3
Surface Tension: 52.2±3.0 dyne/cm
Molar Volume: 232.7±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) =  4.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  427.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  160.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.25E-008  (Modified Grain method)
    Subcooled liquid VP: 1.8E-006 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):  0.9456
       log Kow used: 4.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.060333 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 :   2.11E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.848E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.94  (KowWin est)
  Log Kaw used:  -7.064  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.004
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8761
   Biowin2 (Non-Linear Model)     :   0.8952
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5968  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4279  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1050
   Biowin6 (MITI Non-Linear Model):   0.0427
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4555
 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):  0.00024 Pa (1.8E-006 mm Hg)
  Log Koa (Koawin est  ): 12.004
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0125 
       Octanol/air (Koa) model:  0.248 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.311 
       Mackay model           :  0.5 
       Octanol/air (Koa) model:  0.952 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.8374 E-12 cm3/molecule-sec
      Half-Life =     0.244 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.928 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   302.399994 E-17 cm3/molecule-sec
      Half-Life =     0.004 Days (at 7E11 mol/cm3)
      Half-Life =      5.457 Min
   Fraction sorbed to airborne particulates (phi): 0.406 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.413E+005
      Log Koc:  5.150 

 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 = 2.261 (BCF = 182.4)
       log Kow used: 4.94 (estimated)

 Volatilization from Water:
    Henry LC:  2.11E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.663E+005  hours   (1.943E+004 days)
    Half-Life from Model Lake : 5.087E+006  hours   (2.119E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              75.71  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    75.05  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       0.00271         0.0896       1000       
   Water     11.8            900          1000       
   Soil      64.6            1.8e+003     1000       
   Sediment  23.6            8.1e+003     0          
     Persistence Time: 1.44e+003 hr

Click to predict properties on the Chemicalize site


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