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Inherent Properties, Identifiers and References
ChemSpider ID: 1710
Empirical Formula: C15H12N2O2
Molecular Weight: 252.268
Nominal Mass: 252 Da
Average Mass: 252.268 Da
Monoisotopic Mass: 252.089878 Da
Quick Links: Permalink Similar Isomers
Systematic Name: 5,5-diphenylimidazolidine-2,4-dione
SMILES: O=C2NC(=O)NC2(c1ccccc1)c3ccccc3
InChI: InChI=1/C15H12N2O2/c18-13-15(17-14(19)16-13,11-7-3-1-4-8-11)12-9-​5-2-6-10-12/h1-10H,(H2,16,17,18,19)
InChIKey: CXOFVDLJLONNDW-UHFFFAOYAD
(Details...) Wikipedia Article(s)
Phenytoin sodium is a commonly used antiepileptic. Phenytoin acts to dampen the unwanted, runaway brain activity seen in seizure by reducing electrical conductance among brain cells by stabilizing the inactive state of voltage gated sodium channels. Aside from seizures, it is an option in the treatment of trigeminal neuralgia as well as certain cardiac arrhythmias. Read more... or Edit at Wikipedia...
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User Data

  • experimental physchem properties
    • Melting Point: 293-295
    • Melting Point: ca. 295 - 297 C (decomposes)
    • Solubility: -5.01
  • miscellaneous
    • Appearance: white crystals or powder
    • Stability: Stable. Combustible. Incompatible with strongoxidizing agents, strong bases.
    • Toxicity: IPR-RAT LD50 200 mg kg-1, IVN-RAT LD50 101 mg kg-1, IPR-MUS LD50 100 mg kg-1
    • Safety: DANGER: POISON, irritates skin, eyes, lungs
    • Safety: Safety glasses, gloves, good ventilation. Handle as a possible carcinogen.
    • Source: synthetic
Names and Synonyms

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

2,4-Imida​zolidined​ione, 5,5​-diphenyl-

211-148-2 [EINECS/ELINCS]

5,5-Diphe​nylimidaz​olidin-2,​4-dion

5,5-diphé​nylimidaz​olidine-2​,4-dione

630-93-3 [RN]

Aladdin [Wiki]

Alepsin

aurantin

Cumatil

Decatona

More...
Database ID(s)

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

(Details...) Predicted Properties
LogP: ACD/LogP: 2.52
XLogP: 2.20
ALOGPS: 2.26 		# of Rule of 5 Violations: 0
ACD/LogD (pH 5.5): 2.52 ACD/LogD (pH 7.4): 2.49
ACD/BCF (pH 5.5): 48.72 ACD/BCF (pH 7.4): 45.06
ACD/KOC (pH 5.5): 561.75 ACD/KOC (pH 7.4): 519.53
#H bond acceptors: 4 #H bond donors: 2
#Freely Rotating Bonds: 2 Polar Surface Area: 40.62 Å2
Index of Refraction: 1.61 Molar Refractivity: 69.58 cm3
Molar Volume: 200.5 cm3 Polarizability: 27.58 10-24cm3
Surface Tension: 49.2 dyne/cm Density: 1.257 g/cm3
Flash Point: °C Enthalpy of Vaporization: kJ/mol
Boiling Point: °C at 760 mmHg Vapour Pressure: mmHg at 25°C
MeSH
(Details...) EPI Summary 
            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.16
    Log Kow (Exper. database match) =  2.47
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  511.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.76E-011  (Modified Grain method)
    MP  (exp database):  286 deg C
    Subcooled liquid VP: 1.38E-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):  178.6
       log Kow used: 2.47 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  32 mg/L (22 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.1571 mg/L
    Wat Sol (Exper. database match) =  32.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.02E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.271E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.47  (exp database)
  Log Kaw used:  -9.380  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.850
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6997
   Biowin2 (Non-Linear Model)     :   0.7861
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4736  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3401  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1114
   Biowin6 (MITI Non-Linear Model):   0.0408
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0161
 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):  1.84E-006 Pa (1.38E-008 mm Hg)
  Log Koa (Koawin est  ): 11.850
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.63 
       Octanol/air (Koa) model:  0.174 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.983 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  0.933 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.5915 E-12 cm3/molecule-sec
      Half-Life =     1.010 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.118 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4728
      Log Koc:  3.675 

 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 = 1.202 (BCF = 15.92)
       log Kow used: 2.47 (expkow database)

 Volatilization from Water:
    Henry LC:  1.02E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.117E+007  hours   (3.799E+006 days)
    Half-Life from Model Lake : 9.946E+008  hours   (4.144E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               3.01  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.91  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       0.0471          24.2         1000       
   Water     16.7            900          1000       
   Soil      83.1            1.8e+003     1000       
   Sediment  0.13            8.1e+003     0          
     Persistence Time: 1.58e+003 hr
(Details...) SimBioSys LASSO
Descriptors: 0, 0, 0, 2, 0, 0, 0, 4, 0, 0, 0, 0, 0, 10, 0, 0, 15, 3, 0, 0, 0, 0, 0, 0
CategoryTargetPDB CodeLASSO Score
MetalloenzymesACE, angiotensin-converting enzyme;1o860.00
Other EnzymesAChE, acetylcholinesterase;1eve0.00
MetalloenzymesADA, adenosine deaminase;1stw0.00
Other EnzymesALR2, aldose reductase;1ah30.22
Other EnzymesAmpC, AmpC beta-lactamase;1xgj0.00
Nuclear Hormone ReceptorsAR, androgen receptor;1xq20.00
KinasesCDK2, cyclindependent kinase 2;1ckp0.00
MetalloenzymesCOMT, catechol O-methyltransferase;1h1d0.00
Other EnzymesCOX-1, cyclooxygenase-1;1p4g0.00
Other Enzymescyclooxygenase-21cx20.00
Folate EnzymesDHFR, dihydrofolate reductase;3dfr0.01
KinasesEGFr, epidermal growth factor receptor;1m170.00
Nuclear Hormone ReceptorsER, estrogen receptor; agonist1l2i0.00
KinasesFGFr1, fibroblast growth factor receptor kinase;1agw0.00
Serine ProteasesFXa, factor Xa;1f0r0.02
Folate EnzymesGART, glycinamide ribonucleotide transformylase;1c2t0.00
Other EnzymesGPB, glycogen phosphorylase â;1a8i0.00
Other EnzymesHIVPR, HIV protease;1hpx0.00
Other EnzymesHIVRT, HIV reverse transcriptase;1rt10.02
Other EnzymesHMGR, hydroxymethylglutaryl-CoA reductase;1hw80.01
KinasesHSP90, human heat shock protein 90;1uy60.00
Other EnzymesInhA, enoyl ACP reductase;1p440.00
Nuclear Hormone ReceptorsMR, mineralocorticoid receptor;2aa20.01
Other EnzymesNA, neuraminidase;1a4g0.02
KinasesP38 MAP, P38 mitogen activated protein;1kv20.00
Other EnzymesPARP, poly(ADP-ribose) polymerase;1efy0.07
KinasesPDGFrb, platelet derived growth factor receptor kinase;0.00
Other EnzymesPNP, purine nucleoside phosphorylase;1b8o0.02
Nuclear Hormone ReceptorsPPARg, peroxisome proliferator activated receptor ç;1fm90.08
Nuclear Hormone ReceptorsPR, progesterone receptor;1sr70.01
Nuclear Hormone ReceptorsRXRa, retinoic X receptor R;1mvc0.00
Other EnzymesSAHH, S-adenosyl-homocysteine hydrolase;1a7a0.00
KinasesSRC, tyrosine kinase SRC;2src0.01
Serine ProteasesThrombin1ba80.01
KinasesTK, thymidine kinase;1kim0.01
KinasesVEGFr2, vascular endothelial growth factor receptor;1vr20.02