ChemSpider 2D Image | 2-methyl-5-thien-2-ylthieno[2,3-d]pyrimidine-4-thiol | C11H8N2S3

2-methyl-5-thien-2-ylthieno[2,3-d]pyrimidine-4-thiol

  • Molecular FormulaC11H8N2S3
  • Average mass264.390 Da
  • Monoisotopic mass263.984955 Da
  • ChemSpider ID1804269

More details:

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

2-Methyl-5-(2-thienyl)thieno[2,3-d]pyrimidin-4(3H)-thion [German] [ACD/IUPAC Name]
2-Methyl-5-(2-thienyl)thieno[2,3-d]pyrimidine-4(3H)-thione [ACD/IUPAC Name]
2-Méthyl-5-(2-thiényl)thiéno[2,3-d]pyrimidine-4(3H)-thione [French] [ACD/IUPAC Name]
2-methyl-5-thien-2-ylthieno[2,3-d]pyrimidine-4-thiol
Thieno[2,3-d]pyrimidine-4(3H)-thione, 2-methyl-5-(2-thienyl)- [ACD/Index Name]
2-methyl-5-(thiophen-2-yl)thieno[2,3-d]pyrimidine-4-thiol
732292-19-2 [RN]
MFCD04633474 [MDL number]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 414.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.7±3.0 kJ/mol
Flash Point: 204.2±31.5 °C
Index of Refraction: 1.824
Molar Refractivity: 74.5±0.5 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.56
ACD/LogD (pH 5.5): 2.89
ACD/BCF (pH 5.5): 92.79
ACD/KOC (pH 5.5): 890.70
ACD/LogD (pH 7.4): 2.84
ACD/BCF (pH 7.4): 82.15
ACD/KOC (pH 7.4): 788.59
Polar Surface Area: 113 Å2
Polarizability: 29.5±0.5 10-24cm3
Surface Tension: 60.1±7.0 dyne/cm
Molar Volume: 170.4±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) =  2.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  510.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.32E-010  (Modified Grain method)
    Subcooled liquid VP: 1.49E-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):  293.6
       log Kow used: 2.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  41.067 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.85E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.564E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.14  (KowWin est)
  Log Kaw used:  -4.703  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.843
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8318
   Biowin2 (Non-Linear Model)     :   0.8750
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5607  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6717  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0835
   Biowin6 (MITI Non-Linear Model):   0.0216
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1712
 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):  1.99E-006 Pa (1.49E-008 mm Hg)
  Log Koa (Koawin est  ): 6.843
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.51 
       Octanol/air (Koa) model:  1.71E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.982 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  0.000137 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 203.7920 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.630 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): 0.987 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2212
      Log Koc:  3.345 

 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 = 0.946 (BCF = 8.835)
       log Kow used: 2.14 (estimated)

 Volatilization from Water:
    Henry LC:  4.85E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1965  hours   (81.85 days)
    Half-Life from Model Lake : 2.157E+004  hours   (898.6 days)

 Removal In Wastewater Treatment:
    Total removal:               2.42  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.30  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0633          1.14         1000       
   Water     28.1            900          1000       
   Soil      71.8            1.8e+003     1000       
   Sediment  0.129           8.1e+003     0          
     Persistence Time: 859 hr

Click to predict properties on the Chemicalize site


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