ChemSpider 2D Image | thieno[2,3-d]pyrimidin-4(3H)-one, 6-ethyl-3-[3-(1H-imidazol-1-yl)propyl]-2-mercapto- | C14H16N4OS2

thieno[2,3-d]pyrimidin-4(3H)-one, 6-ethyl-3-[3-(1H-imidazol-1-yl)propyl]-2-mercapto-

  • Molecular FormulaC14H16N4OS2
  • Average mass320.433 Da
  • Monoisotopic mass320.076538 Da
  • ChemSpider ID3706739

More details:

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

6-Ethyl-3-[3-(1H-imidazol-1-yl)propyl]-2-thioxo-2,3-dihydrothieno[2,3-d]pyrimidin-4(1H)-on [German] [ACD/IUPAC Name]
6-Ethyl-3-[3-(1H-imidazol-1-yl)propyl]-2-thioxo-2,3-dihydrothieno[2,3-d]pyrimidin-4(1H)-one [ACD/IUPAC Name]
6-Éthyl-3-[3-(1H-imidazol-1-yl)propyl]-2-thioxo-2,3-dihydrothiéno[2,3-d]pyrimidin-4(1H)-one [French] [ACD/IUPAC Name]
Thieno[2,3-d]pyrimidin-4(1H)-one, 6-ethyl-2,3-dihydro-3-[3-(1H-imidazol-1-yl)propyl]-2-thioxo- [ACD/Index Name]
thieno[2,3-d]pyrimidin-4(3H)-one, 6-ethyl-3-[3-(1H-imidazol-1-yl)propyl]-2-mercapto-
6-Ethyl-3-(3-imidazol-1-yl-propyl)-2-mercapto-3H-thieno[2,3-d]pyrimidin-4-one
6-ethyl-3-(3-imidazolylpropyl)-2-sulfanyl-3-hydrothiopheno[2,3-d]pyrimidin-4-one
6-ethyl-3-[3-(1H-imidazol-1-yl)propyl]-2-mercaptothieno[2,3-d]pyrimidin-4(3H)-one
6-ethyl-3-[3-(1H-imidazol-1-yl)propyl]-2-sulfanylthieno[2,3-d]pyrimidin-4(3H)-one
MFCD03944371

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

Density: 1.4±0.1 g/cm3
Boiling Point: 559.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.1±3.0 kJ/mol
Flash Point: 291.9±32.9 °C
Index of Refraction: 1.732
Molar Refractivity: 89.2±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.38
ACD/LogD (pH 5.5): 0.76
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 13.39
ACD/LogD (pH 7.4): 2.07
ACD/BCF (pH 7.4): 20.38
ACD/KOC (pH 7.4): 275.02
Polar Surface Area: 110 Å2
Polarizability: 35.4±0.5 10-24cm3
Surface Tension: 57.6±7.0 dyne/cm
Molar Volume: 223.1±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) =  2.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  571.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.57E-012  (Modified Grain method)
    Subcooled liquid VP: 3.94E-010 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):  58.76
       log Kow used: 2.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  32.515 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.45E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.127E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.58  (KowWin est)
  Log Kaw used:  -8.462  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.042
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0153
   Biowin2 (Non-Linear Model)     :   0.9790
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3826  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7963  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2410
   Biowin6 (MITI Non-Linear Model):   0.0559
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6351
 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):  5.25E-008 Pa (3.94E-010 mm Hg)
  Log Koa (Koawin est  ): 11.042
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  57.1 
       Octanol/air (Koa) model:  0.027 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.684 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 217.5733 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.590 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.312500 E-17 cm3/molecule-sec
      Half-Life =     0.873 Days (at 7E11 mol/cm3)
      Half-Life =     20.955 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    :  498.4
      Log Koc:  2.698 

 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 = 1.284 (BCF = 19.21)
       log Kow used: 2.58 (estimated)

 Volatilization from Water:
    Henry LC:  8.45E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.24E+007  hours   (5.168E+005 days)
    Half-Life from Model Lake : 1.353E+008  hours   (5.638E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               3.34  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.24  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       0.0497          1.12         1000       
   Water     21.6            900          1000       
   Soil      78.1            1.8e+003     1000       
   Sediment  0.205           8.1e+003     0          
     Persistence Time: 1e+003 hr

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