ChemSpider 2D Image | 5-(3,4-dimethylphenyl)-2-mercaptothieno[2,3-d]pyrimidin-4(3H)-one | C14H12N2OS2

5-(3,4-dimethylphenyl)-2-mercaptothieno[2,3-d]pyrimidin-4(3H)-one

  • Molecular FormulaC14H12N2OS2
  • Average mass288.388 Da
  • Monoisotopic mass288.039093 Da
  • ChemSpider ID4143731

More details:

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

5-(3,4-dimethylphenyl)-2-mercaptothieno[2,3-d]pyrimidin-4(3H)-one
5-(3,4-Dimethylphenyl)-2-thioxo-2,3-dihydrothieno[2,3-d]pyrimidin-4(1H)-on [German] [ACD/IUPAC Name]
5-(3,4-Dimethylphenyl)-2-thioxo-2,3-dihydrothieno[2,3-d]pyrimidin-4(1H)-one [ACD/IUPAC Name]
5-(3,4-Diméthylphényl)-2-thioxo-2,3-dihydrothiéno[2,3-d]pyrimidin-4(1H)-one [French] [ACD/IUPAC Name]
Thieno[2,3-d]pyrimidin-4(1H)-one, 5-(3,4-dimethylphenyl)-2,3-dihydro-2-thioxo- [ACD/Index Name]
5-(3,4-dimethylphenyl)-2-sulfanyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
851116-23-9 [RN]
MFCD06655808 [MDL number]

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

ZINC03888416 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.725
Molar Refractivity: 80.6±0.4 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.20
ACD/LogD (pH 5.5): 3.61
ACD/BCF (pH 5.5): 324.27
ACD/KOC (pH 5.5): 2181.58
ACD/LogD (pH 7.4): 3.57
ACD/BCF (pH 7.4): 298.08
ACD/KOC (pH 7.4): 2005.41
Polar Surface Area: 101 Å2
Polarizability: 31.9±0.5 10-24cm3
Surface Tension: 73.4±5.0 dyne/cm
Molar Volume: 203.0±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) =  3.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  532.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.64E-011  (Modified Grain method)
    Subcooled liquid VP: 3.98E-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):  16.9
       log Kow used: 3.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.1894 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.26E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.927E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.43  (KowWin est)
  Log Kaw used:  -7.667  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.097
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1399
   Biowin2 (Non-Linear Model)     :   0.9957
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3038  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7055  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2212
   Biowin6 (MITI Non-Linear Model):   0.0463
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4030
 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):  5.31E-007 Pa (3.98E-009 mm Hg)
  Log Koa (Koawin est  ): 11.097
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.65 
       Octanol/air (Koa) model:  0.0307 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.711 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 169.8385 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.756 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.275000 E-17 cm3/molecule-sec
      Half-Life =     0.504 Days (at 7E11 mol/cm3)
      Half-Life =     12.090 Hrs
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1687
      Log Koc:  3.227 

 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 = 1.941 (BCF = 87.22)
       log Kow used: 3.43 (estimated)

 Volatilization from Water:
    Henry LC:  5.26E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.89E+006  hours   (7.876E+004 days)
    Half-Life from Model Lake : 2.062E+007  hours   (8.592E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              11.53  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.36  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       0.0527          1.34         1000       
   Water     17.5            900          1000       
   Soil      81.4            1.8e+003     1000       
   Sediment  1.07            8.1e+003     0          
     Persistence Time: 1.11e+003 hr

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