ChemSpider 2D Image | 4-{[5-(2-Furyl)-1,3,4-oxadiazol-2-yl]sulfanyl}thieno[2,3-d]pyrimidine | C12H6N4O2S2

4-{[5-(2-Furyl)-1,3,4-oxadiazol-2-yl]sulfanyl}thieno[2,3-d]pyrimidine

  • Molecular FormulaC12H6N4O2S2
  • Average mass302.332 Da
  • Monoisotopic mass301.993225 Da
  • ChemSpider ID7621102

More details:

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

4-{[5-(2-Furyl)-1,3,4-oxadiazol-2-yl]sulfanyl}thieno[2,3-d]pyrimidin [German] [ACD/IUPAC Name]
4-{[5-(2-Furyl)-1,3,4-oxadiazol-2-yl]sulfanyl}thieno[2,3-d]pyrimidine [ACD/IUPAC Name]
4-{[5-(2-Furyl)-1,3,4-oxadiazol-2-yl]sulfanyl}thiéno[2,3-d]pyrimidine [French] [ACD/IUPAC Name]
Thieno[2,3-d]pyrimidine, 4-[[5-(2-furanyl)-1,3,4-oxadiazol-2-yl]thio]- [ACD/Index Name]

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

ZINC08198936 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 526.4±58.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.1±3.0 kJ/mol
Flash Point: 272.1±32.3 °C
Index of Refraction: 1.766
Molar Refractivity: 76.0±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.28
ACD/LogD (pH 5.5): 2.19
ACD/BCF (pH 5.5): 27.34
ACD/KOC (pH 5.5): 371.61
ACD/LogD (pH 7.4): 2.19
ACD/BCF (pH 7.4): 27.34
ACD/KOC (pH 7.4): 371.61
Polar Surface Area: 131 Å2
Polarizability: 30.1±0.5 10-24cm3
Surface Tension: 102.2±5.0 dyne/cm
Molar Volume: 183.8±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) =  1.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  486.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.2E-010  (Modified Grain method)
    Subcooled liquid VP: 5.99E-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):  909.4
       log Kow used: 1.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4240.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.43E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.150E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.31  (KowWin est)
  Log Kaw used:  -10.233  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.543
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6036
   Biowin2 (Non-Linear Model)     :   0.2168
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5311  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4116  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1380
   Biowin6 (MITI Non-Linear Model):   0.0041
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2635
 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):  7.99E-006 Pa (5.99E-008 mm Hg)
  Log Koa (Koawin est  ): 11.543
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.376 
       Octanol/air (Koa) model:  0.0857 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.931 
       Mackay model           :  0.968 
       Octanol/air (Koa) model:  0.873 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 267.7693 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.760 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.95 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9055
      Log Koc:  3.957 

 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 = 0.307 (BCF = 2.027)
       log Kow used: 1.31 (estimated)

 Volatilization from Water:
    Henry LC:  1.43E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.119E+008  hours   (2.966E+007 days)
    Half-Life from Model Lake : 7.766E+009  hours   (3.236E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       0.000364        0.959        1000       
   Water     36.4            900          1000       
   Soil      63.6            1.8e+003     1000       
   Sediment  0.084           8.1e+003     0          
     Persistence Time: 1.12e+003 hr

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