Found 1008 results

Search term: MF = 'C_{16}H_{14}N_{2}OS_{2}'
ChemSpider 2D Image | 2-(Methylsulfanyl)-3-phenyl-3,5,6,7-tetrahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-one | C16H14N2OS2

2-(Methylsulfanyl)-3-phenyl-3,5,6,7-tetrahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-one

  • Molecular FormulaC16H14N2OS2
  • Average mass314.425 Da
  • Monoisotopic mass314.054749 Da
  • ChemSpider ID633953

More details:

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

2-(Methylsulfanyl)-3-phenyl-3,5,6,7-tetrahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-on [German] [ACD/IUPAC Name]
2-(Methylsulfanyl)-3-phenyl-3,5,6,7-tetrahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-one [ACD/IUPAC Name]
2-(Méthylsulfanyl)-3-phényl-3,5,6,7-tétrahydro-4H-cyclopenta[4,5]thiéno[2,3-d]pyrimidin-4-one [French] [ACD/IUPAC Name]
4H-Cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-one, 3,5,6,7-tetrahydro-2-(methylthio)-3-phenyl- [ACD/Index Name]
2-(methylthio)-3-phenyl-3,5,6,7-tetrahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-one
2-methylthio-3-phenyl-3,5,6,7-tetrahydrocyclopenta[2,1-d]pyrimidino[4,5-b]thio phen-4-one
2-methylthio-3-phenyl-3,5,6,7-tetrahydrocyclopenta[2,1-d]pyrimidino[4,5-b]thiophen-4-one
346638-45-7 [RN]
3-methylsulfanyl-2-phenyl-7,8-dihydro-6H-cyclopenta[2,3]thieno[2,4-b]pyrimidin-1-one
AC1LDVKG
More...

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

A2374/0100380 [DBID]
AH-487/11381060 [DBID]
ZINC00133712 [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: 525.9±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.0±3.0 kJ/mol
    Flash Point: 271.9±32.9 °C
    Index of Refraction: 1.761
    Molar Refractivity: 89.4±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.06
    ACD/LogD (pH 5.5): 3.85
    ACD/BCF (pH 5.5): 494.62
    ACD/KOC (pH 5.5): 2952.31
    ACD/LogD (pH 7.4): 3.85
    ACD/BCF (pH 7.4): 494.62
    ACD/KOC (pH 7.4): 2952.31
    Polar Surface Area: 86 Å2
    Polarizability: 35.4±0.5 10-24cm3
    Surface Tension: 59.9±7.0 dyne/cm
    Molar Volume: 217.1±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) =  4.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  482.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.88E-010  (Modified Grain method)
    Subcooled liquid VP: 7.77E-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):  0.5692
       log Kow used: 4.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.4841 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.77E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.181E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.98  (KowWin est)
  Log Kaw used:  -9.498  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.478
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0454
   Biowin2 (Non-Linear Model)     :   0.9851
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3224  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4674  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1468
   Biowin6 (MITI Non-Linear Model):   0.0063
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4339
 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):  1.04E-005 Pa (7.77E-008 mm Hg)
  Log Koa (Koawin est  ): 14.478
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.29 
       Octanol/air (Koa) model:  73.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.913 
       Mackay model           :  0.959 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.1081 E-12 cm3/molecule-sec
      Half-Life =     0.314 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.763 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.936 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9878
      Log Koc:  3.995 

 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 = 3.131 (BCF = 1353)
       log Kow used: 4.98 (estimated)

 Volatilization from Water:
    Henry LC:  7.77E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.336E+008  hours   (5.567E+006 days)
    Half-Life from Model Lake : 1.458E+009  hours   (6.073E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              77.06  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    76.38  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       0.000775        7.53         1000       
   Water     8.25            900          1000       
   Soil      73.7            1.8e+003     1000       
   Sediment  18.1            8.1e+003     0          
     Persistence Time: 2.22e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement