Found 3076 results

Search term: MF = 'C_{13}H_{14}N_{2}O_{2}S_{2}'
ChemSpider 2D Image | 3-(5,6-Dimethyl-thieno[2,3-d]pyrimidin-4-ylsulfanyl)-pentane-2,4-dione | C13H14N2O2S2

3-(5,6-Dimethyl-thieno[2,3-d]pyrimidin-4-ylsulfanyl)-pentane-2,4-dione

  • Molecular FormulaC13H14N2O2S2
  • Average mass294.392 Da
  • Monoisotopic mass294.049683 Da
  • ChemSpider ID637930

More details:

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

2,4-Pentanedione, 3-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)thio]- [ACD/Index Name]
3-(5,6-Dimethyl-thieno[2,3-d]pyrimidin-4-ylsulfanyl)-pentane-2,4-dione
3-[(5,6-Dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl]-2,4-pentandion [German] [ACD/IUPAC Name]
3-[(5,6-Dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl]-2,4-pentanedione [ACD/IUPAC Name]
3-[(5,6-Diméthylthiéno[2,3-d]pyrimidin-4-yl)sulfanyl]-2,4-pentanedione [French] [ACD/IUPAC Name]
3-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl]pentane-2,4-dione
3-((5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)thio)pentane-2,4-dione
3-({5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}sulfanyl)pentane-2,4-dione
3-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpentane-2,4-dione
3-(5,6-dimethylthiopheno[3,2-e]pyrimidin-4-ylthio)pentane-2,4-dione
More...

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

BAS 03078208 [DBID]
EU-0048575 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 445.1±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.3±3.0 kJ/mol
    Flash Point: 223.0±28.7 °C
    Index of Refraction: 1.625
    Molar Refractivity: 78.7±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.77
    ACD/LogD (pH 5.5): 2.91
    ACD/BCF (pH 5.5): 94.91
    ACD/KOC (pH 5.5): 891.91
    ACD/LogD (pH 7.4): 2.21
    ACD/BCF (pH 7.4): 18.83
    ACD/KOC (pH 7.4): 176.91
    Polar Surface Area: 113 Å2
    Polarizability: 31.2±0.5 10-24cm3
    Surface Tension: 61.2±5.0 dyne/cm
    Molar Volume: 222.4±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) =  2.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  426.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.68E-008  (Modified Grain method)
    Subcooled liquid VP: 1.84E-006 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):  164
       log Kow used: 2.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16201 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.68E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.105E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.23  (KowWin est)
  Log Kaw used:  -11.403  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.633
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7304
   Biowin2 (Non-Linear Model)     :   0.2843
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3540  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2415  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1131
   Biowin6 (MITI Non-Linear Model):   0.0258
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1117
 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):  0.000245 Pa (1.84E-006 mm Hg)
  Log Koa (Koawin est  ): 13.633
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0122 
       Octanol/air (Koa) model:  10.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.306 
       Mackay model           :  0.495 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.0264 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.642 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.4 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  79.9
      Log Koc:  1.903 

 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 = 1.019 (BCF = 10.46)
       log Kow used: 2.23 (estimated)

 Volatilization from Water:
    Henry LC:  9.68E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.038E+010  hours   (4.324E+008 days)
    Half-Life from Model Lake : 1.132E+011  hours   (4.717E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.52  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.42  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       1.36e-006       1.28         1000       
   Water     19.3            900          1000       
   Soil      80.6            1.8e+003     1000       
   Sediment  0.101           8.1e+003     0          
     Persistence Time: 1.53e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement