Found 1022 results

Search term: MF = 'C_{18}H_{18}N_{4}OS_{2}'
ChemSpider 2D Image | MFCD04031264 | C18H18N4OS2

MFCD04031264

  • Molecular FormulaC18H18N4OS2
  • Average mass370.492 Da
  • Monoisotopic mass370.092194 Da
  • ChemSpider ID889255

More details:

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

2-[(1H-Benzimidazol-2-ylmethyl)sulfanyl]-3-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4(3H)-on [German] [ACD/IUPAC Name]
2-[(1H-Benzimidazol-2-ylmethyl)sulfanyl]-3-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4(3H)-one [ACD/IUPAC Name]
2-[(1H-Benzimidazol-2-ylméthyl)sulfanyl]-3-éthyl-5,6-diméthylthiéno[2,3-d]pyrimidin-4(3H)-one [French] [ACD/IUPAC Name]
586995-78-0 [RN]
MFCD04031264
Thieno[2,3-d]pyrimidin-4(3H)-one, 2-[(1H-benzimidazol-2-ylmethyl)thio]-3-ethyl-5,6-dimethyl- [ACD/Index Name]
2-(((1H-Benzo[d]imidazol-2-yl)methyl)thio)-3-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4(3H)-one
2-(1H-benzimidazol-2-ylmethylsulfanyl)-3-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
2-(benzimidazol-2-ylmethylthio)-3-ethyl-5,6-dimethyl-3-hydrothiopheno[2,3-d]pyrimidin-4-one
2-[(1H-1,3-benzodiazol-2-ylmethyl)sulfanyl]-3-ethyl-5,6-dimethyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00703948 [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: 643.1±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 94.9±3.0 kJ/mol
    Flash Point: 342.7±34.3 °C
    Index of Refraction: 1.747
    Molar Refractivity: 104.3±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.03
    ACD/LogD (pH 5.5): 3.39
    ACD/BCF (pH 5.5): 203.08
    ACD/KOC (pH 5.5): 1414.51
    ACD/LogD (pH 7.4): 3.54
    ACD/BCF (pH 7.4): 285.79
    ACD/KOC (pH 7.4): 1990.61
    Polar Surface Area: 115 Å2
    Polarizability: 41.4±0.5 10-24cm3
    Surface Tension: 57.0±7.0 dyne/cm
    Molar Volume: 256.9±7.0 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) =  3.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  630.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  273.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.13E-014  (Modified Grain method)
    Subcooled liquid VP: 1.17E-011 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):  5.097
       log Kow used: 3.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.258 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.83E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.037E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.47  (KowWin est)
  Log Kaw used:  -12.623  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.093
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7813
   Biowin2 (Non-Linear Model)     :   0.6080
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3262  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5186  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2356
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3336
 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):  1.56E-009 Pa (1.17E-011 mm Hg)
  Log Koa (Koawin est  ): 16.093
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.92E+003 
       Octanol/air (Koa) model:  3.04E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 232.5434 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.552 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.568750 E-17 cm3/molecule-sec
      Half-Life =     0.151 Days (at 7E11 mol/cm3)
      Half-Life =      3.634 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.991E+004
      Log Koc:  4.845 

 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 = 1.969 (BCF = 93.14)
       log Kow used: 3.47 (estimated)

 Volatilization from Water:
    Henry LC:  5.83E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.933E+011  hours   (8.054E+009 days)
    Half-Life from Model Lake : 2.109E+012  hours   (8.786E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              12.37  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.19  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       0.00541         0.847        1000       
   Water     12.6            900          1000       
   Soil      86.6            1.8e+003     1000       
   Sediment  0.849           8.1e+003     0          
     Persistence Time: 1.66e+003 hr

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