ChemSpider 2D Image | DPTH | C15H12N2OS

DPTH

  • Molecular FormulaC15H12N2OS
  • Average mass268.334 Da
  • Monoisotopic mass268.067047 Da
  • ChemSpider ID746522

More details:

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

21083-47-6 [RN]
244-201-3 [EINECS]
4-Imidazolidinone, 5,5-diphenyl-2-thioxo- [ACD/Index Name]
5,5-DIPHENYL-2-THIOHYDANTOIN
5,5-Diphenyl-2-thioxo-4-imidazolidinon [German] [ACD/IUPAC Name]
5,5-Diphenyl-2-thioxo-4-imidazolidinone [ACD/IUPAC Name]
5,5-Diphényl-2-thioxo-4-imidazolidinone [French] [ACD/IUPAC Name]
5,5-diphenyl-2-thioxoimidazolidin-4-one
5,5-Diphenylimidazolidine-4-one-2-thione
DPTH
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

13Y6ZC0YR8 [DBID]
AI3-52493 [DBID]
AIDS018818 [DBID]
AIDS-018818 [DBID]
BRN 0229988 [DBID]
CCRIS 4693 [DBID]
D214256_ALDRICH [DBID]
NSC 82311 [DBID]
NSC82311 [DBID]
UNII:13Y6ZC0YR8 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.712
Molar Refractivity: 77.9±0.4 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.87
ACD/LogD (pH 5.5): 2.24
ACD/BCF (pH 5.5): 29.50
ACD/KOC (pH 5.5): 391.52
ACD/LogD (pH 7.4): 2.04
ACD/BCF (pH 7.4): 18.48
ACD/KOC (pH 7.4): 245.31
Polar Surface Area: 73 Å2
Polarizability: 30.9±0.5 10-24cm3
Surface Tension: 68.9±5.0 dyne/cm
Molar Volume: 198.8±5.0 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) =  2.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  511.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.25E-010  (Modified Grain method)
    Subcooled liquid VP: 1.43E-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):  65.57
       log Kow used: 2.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.8337 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.85E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.731E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.87  (KowWin est)
  Log Kaw used:  -8.703  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.573
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1123
   Biowin2 (Non-Linear Model)     :   0.9984
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3297  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7278  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3169
   Biowin6 (MITI Non-Linear Model):   0.1360
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1518
 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):  1.91E-006 Pa (1.43E-008 mm Hg)
  Log Koa (Koawin est  ): 11.573
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.57 
       Octanol/air (Koa) model:  0.0918 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.983 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  0.88 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  77.0915 E-12 cm3/molecule-sec
      Half-Life =     0.139 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.665 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3138
      Log Koc:  3.497 

 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 = 1.513 (BCF = 32.59)
       log Kow used: 2.87 (estimated)

 Volatilization from Water:
    Henry LC:  4.85E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.977E+007  hours   (8.24E+005 days)
    Half-Life from Model Lake : 2.157E+008  hours   (8.989E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               4.73  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.61  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       0.0266          3.33         1000       
   Water     14.6            900          1000       
   Soil      85.1            1.8e+003     1000       
   Sediment  0.25            8.1e+003     0          
     Persistence Time: 1.55e+003 hr

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