ChemSpider 2D Image | Phenindione | C15H10O2

Phenindione

  • Molecular FormulaC15H10O2
  • Average mass222.239 Da
  • Monoisotopic mass222.068085 Da
  • ChemSpider ID4596

More details:



Featured data source



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

1H-Indene-1,3(2H)-dione, 2-phenyl- [ACD/Index Name]
201-454-4 [EINECS]
23
2-Fenyloindandion-1,3 [Polish]
2-Phenyl-1,3-indanedione
2-Phenyl-1H-inden-1,3(2H)-dion [German] [ACD/IUPAC Name]
2-Phenyl-1H-indene-1,3(2H)-dione [ACD/IUPAC Name]
2-Phényl-1H-indène-1,3(2H)-dione [French] [ACD/IUPAC Name]
2-Phenylindan-1,3-dione
2-phenylindane-1,3-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C07584 [DBID]
CHEBI:8066 [DBID]
DivK1c_000307 [DBID]
HSDB 3155 [DBID]
KBio1_000307 [DBID]
KBio2_001407 [DBID]
KBio2_003975 [DBID]
KBio2_006543 [DBID]
KBio3_001719 [DBID]
KBioGR_000952 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Safety:

      B01AA02 Wikidata Q1640947
    • Target Organs:

      VKOR inhibitor TargetMol T0514
    • Compound Source:

      synthetic Microsource [01500477]
    • Bio Activity:

      Enzyme TargetMol T0514
      Others MedChem Express HY-B0325
      Phenindione is an anticoagulant which functions as a Vitamin K antagonist. MedChem Express
      Phenindione is an anticoagulant which functions as a Vitamin K antagonist.; Target: Others; Phenindione(Rectadione) is an anticoagulant which functions as a Vitamin K antagonist. MedChem Express HY-B0325
      VKOR complex subunit 1 TargetMol T0514
  • Gas Chromatography
    • Retention Index (Kovats):

      2024 (estimated with error: 57) NIST Spectra mainlib_236131, replib_220880, replib_246268, replib_248491
    • Retention Index (Lee):

      346.66 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; CAS no: 83125; Active phase: DB-5; Data type: Lee RI; Authors: Naikwadi, K.P.; Charbonneau, G.M.; Karasek, F.W.; Clement, R.E., Separation and Identification of Organic Compounds in Air Particulate Extracts by High-Performance Liquid Chromatography and Gas Chromatography-Mass Spectrometry, J. Chromatogr., 398, 1987, 227-237.) NIST Spectra nist ri
      347.47 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; CAS no: 83125; Active phase: DB-5; Data type: Lee RI; Authors: Naikwadi, K.P.; Charbonneau, G.M.; Karasek, F.W.; Clement, R.E., Separation and Identification of Organic Compounds in Air Particulate Extracts by High-Performance Liquid Chromatography and Gas Chromatography-Mass Spectrometry, J. Chromatogr., 398, 1987, 227-237.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      2055 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 83125; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 220, 1981, 195-252.) NIST Spectra nist ri
    • Retention Index (Linear):

      2055 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 1.8 m; Column type: Packed; Heat rate: 8 K/min; Start T: 130 C; End T: 290 C; End time: 8 min; Start time: 2 min; CAS no: 83125; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb W; Data type: Linear RI; Authors: Perrigo, B.J.; Peel, H.W., The use of retention indices and temperature-programmed gas chromatography in analytical toxicology, J. Chromatogr. Sci., 19, 1981, 219-226.) NIST Spectra nist ri

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

Density: 1.3±0.1 g/cm3
Boiling Point: 409.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.2±3.0 kJ/mol
Flash Point: 153.4±25.7 °C
Index of Refraction: 1.638
Molar Refractivity: 63.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.30
ACD/LogD (pH 5.5): 3.24
ACD/BCF (pH 5.5): 169.19
ACD/KOC (pH 5.5): 1367.50
ACD/LogD (pH 7.4): 3.07
ACD/BCF (pH 7.4): 115.00
ACD/KOC (pH 7.4): 929.52
Polar Surface Area: 34 Å2
Polarizability: 25.0±0.5 10-24cm3
Surface Tension: 53.3±3.0 dyne/cm
Molar Volume: 175.7±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) =  2.81
    Log Kow (Exper. database match) =  2.90
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  372.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  129.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.01E-006  (Modified Grain method)
    MP  (exp database):  150 deg C
    Subcooled liquid VP: 3.75E-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):  111.8
       log Kow used: 2.90 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  266.47 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.79E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.258E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.90  (exp database)
  Log Kaw used:  -7.708  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.608
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8382
   Biowin2 (Non-Linear Model)     :   0.7897
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6102  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4190  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3506
   Biowin6 (MITI Non-Linear Model):   0.2932
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6698
 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):  0.005 Pa (3.75E-005 mm Hg)
  Log Koa (Koawin est  ): 10.608
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0006 
       Octanol/air (Koa) model:  0.00995 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0212 
       Mackay model           :  0.0458 
       Octanol/air (Koa) model:  0.443 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.0735 E-12 cm3/molecule-sec
      Half-Life =     1.761 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.133 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0335 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  342.6
      Log Koc:  2.535 

 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 = 0.693 (BCF = 4.932)
       log Kow used: 2.90 (expkow database)

 Volatilization from Water:
    Henry LC:  4.79E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.822E+006  hours   (7.593E+004 days)
    Half-Life from Model Lake : 1.988E+007  hours   (8.283E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               4.92  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.81  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       0.00385         42.3         1000       
   Water     13.3            900          1000       
   Soil      86.5            1.8e+003     1000       
   Sediment  0.243           8.1e+003     0          
     Persistence Time: 1.76e+003 hr




                    

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