Found 1923 results

Search term: MF = 'C_{18}H_{18}N_{2}O_{2}S_{2}'
ChemSpider 2D Image | 1-(3-Methylphenyl)-3-phenyltetrahydro-1H-thieno[3,4-d]imidazole-2(3H)-thione 5,5-dioxide | C18H18N2O2S2

1-(3-Methylphenyl)-3-phenyltetrahydro-1H-thieno[3,4-d]imidazole-2(3H)-thione 5,5-dioxide

  • Molecular FormulaC18H18N2O2S2
  • Average mass358.478 Da
  • Monoisotopic mass358.080963 Da
  • ChemSpider ID2220969

More details:

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

1-(3-Methylphenyl)-3-phenyltetrahydro-1H-thieno[3,4-d]imidazol-2(3H)-thion-5,5-dioxid [German] [ACD/IUPAC Name]
1-(3-Methylphenyl)-3-phenyltetrahydro-1H-thieno[3,4-d]imidazole-2(3H)-thione 5,5-dioxide [ACD/IUPAC Name]
1H-Thieno[3,4-d]imidazole-2(3H)-thione, tetrahydro-1-(3-methylphenyl)-3-phenyl-, 5,5-dioxide [ACD/Index Name]
5,5-Dioxyde de 1-(3-méthylphényl)-3-phényltétrahydro-1H-thiéno[3,4-d]imidazole-2(3H)-thione [French] [ACD/IUPAC Name]
(3aR,6aS)-3-(3-methylphenyl)-5,5-dioxo-1-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione
1-(3-methylphenyl)-3-phenyl-2-sulfanylidene-hexahydro-1H-5λ6-thieno[3,4-d]imidazole-5,5-dione
1-phenyl-3-(m-tolyl)tetrahydro-1H-thieno[3,4-d]imidazole-2(3H)-thione 5,5-dioxide
3-(3-methylphenyl)-5,5-dioxo-1-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione
6-(3-methylphenyl)-4-phenyl-5-thioxo-1,3,4,6,3a,6a-hexahydro-2-thia-4,6-diazapentalene-2,2-dione
620590-10-5 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AF-399/42217316 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 574.9±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.1±3.0 kJ/mol
    Flash Point: 301.5±32.9 °C
    Index of Refraction: 1.724
    Molar Refractivity: 98.8±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.12
    ACD/LogD (pH 5.5): 2.37
    ACD/BCF (pH 5.5): 37.19
    ACD/KOC (pH 5.5): 463.11
    ACD/LogD (pH 7.4): 2.37
    ACD/BCF (pH 7.4): 37.19
    ACD/KOC (pH 7.4): 463.11
    Polar Surface Area: 81 Å2
    Polarizability: 39.2±0.5 10-24cm3
    Surface Tension: 74.6±5.0 dyne/cm
    Molar Volume: 249.1±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) =  2.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  527.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.81E-011  (Modified Grain method)
    Subcooled liquid VP: 5.39E-009 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):  27.52
       log Kow used: 2.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.012518 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.87E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.530E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.69  (KowWin est)
  Log Kaw used:  -7.701  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.391
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9698
   Biowin2 (Non-Linear Model)     :   0.9519
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2999  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4723  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0479
   Biowin6 (MITI Non-Linear Model):   0.0048
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9054
 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):  7.19E-007 Pa (5.39E-009 mm Hg)
  Log Koa (Koawin est  ): 10.391
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.17 
       Octanol/air (Koa) model:  0.00604 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.326 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 233.9665 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.549 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3957
      Log Koc:  3.597 

 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 = 1.375 (BCF = 23.7)
       log Kow used: 2.69 (estimated)

 Volatilization from Water:
    Henry LC:  4.87E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.276E+006  hours   (9.484E+004 days)
    Half-Life from Model Lake : 2.483E+007  hours   (1.035E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               3.77  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.66  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       0.0466          1.1          1000       
   Water     20.5            900          1000       
   Soil      79.2            1.8e+003     1000       
   Sediment  0.242           8.1e+003     0          
     Persistence Time: 1.03e+003 hr

    Click to predict properties on the Chemicalize site


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