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Phenindione

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

More details:

Featured data source

Names and Synonyms
Database ID(s)

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

1911699 [Beilstein]

1H-Indene-1,3(2H)-dione, 2-phenyl- [ACD/Index Name]

201-454-4 [EINECS]

2-Fenyloindandion-1,3 [Polish]

2-Phenyl-1,3-indandione

2-Phenyl-1,3-indanedione

2-Phenyl-1H-inden-1,3(2H)-dion [German] [ACD/IUPAC Name]

2-phenyl-1H-indene-1,3(2H)-dion

2-Phenyl-1H-indene-1,3(2H)-dione [ACD/IUPAC Name]

2-Phényl-1H-indène-1,3(2H)-dione [French] [ACD/IUPAC Name]

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

23 [DBID]

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]

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Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon
Predicted - Mcule

Experimental Physico-chemical Properties

Experimental Melting Point:

Experimental Solubility:

10 mM in DMSO MedChem Express HY-B0325

DMSO 44 mg/mL; Water <1 mg/mL MedChem Express HY-B0325

Predicted Physico-chemical Properties
- Predicted Melting Point:
  
  148 °C TCI
  
  148 °C TCI P1029

Miscellaneous

Toxicity:

Organic Compound; Aromatic Hydrocarbon; Ester; Drug; Anticoagulant; Metabolite; Synthetic Compound Toxin, Toxin-Target Database T3D3107
Safety:

B01AA02 Wikidata Q1640947
Target Organs:

VKOR inhibitor TargetMol T0514

Bio Activity:

Gas Chromatography

Retention Index (Kovats):

2024 (estimated with error: 57) NIST Spectra mainlib_236131, replib_220880, replib_246268, replib_248491

Retention Index (Lee):

Retention Index (Normal Alkane):

Retention Index (Linear):

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

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

Click to predict properties on the Chemicalize site

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Phenindione

More details:

Experimental Melting Point:

Experimental Solubility:

Predicted Melting Point:

Toxicity:

Safety:

Target Organs:

Bio Activity:

Retention Index (Kovats):

Retention Index (Lee):

Retention Index (Normal Alkane):

Retention Index (Linear):

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