ChemSpider 2D Image | 2,5,6-trimethylthieno[2,3-d]pyrimidine-4-thiol | C9H10N2S2

2,5,6-trimethylthieno[2,3-d]pyrimidine-4-thiol

  • Molecular FormulaC9H10N2S2
  • Average mass210.319 Da
  • Monoisotopic mass210.028534 Da
  • ChemSpider ID3092499

More details:

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

2,5,6-Trimethylthieno[2,3-d]pyrimidin-4(3H)-thion [German] [ACD/IUPAC Name]
2,5,6-Trimethylthieno[2,3-d]pyrimidine-4(3H)-thione [ACD/IUPAC Name]
2,5,6-Triméthylthiéno[2,3-d]pyrimidine-4(3H)-thione [French] [ACD/IUPAC Name]
2,5,6-trimethylthieno[2,3-d]pyrimidine-4-thiol
743452-19-9 [RN]
Thieno[2,3-d]pyrimidine-4(3H)-thione, 2,5,6-trimethyl- [ACD/Index Name]
2,5,6-Trimethyl-thieno[2,3-d]pyrimidine-4-thiol
FS-2522
MFCD05263743 [MDL number]
trimethylthieno[2,3-d]pyrimidine-4-thiol

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

Density: 1.4±0.1 g/cm3
Boiling Point: 361.2±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.7±3.0 kJ/mol
Flash Point: 172.3±30.7 °C
Index of Refraction: 1.723
Molar Refractivity: 59.6±0.5 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.91
ACD/LogD (pH 5.5): 2.18
ACD/BCF (pH 5.5): 26.86
ACD/KOC (pH 5.5): 366.87
ACD/LogD (pH 7.4): 2.17
ACD/BCF (pH 7.4): 25.84
ACD/KOC (pH 7.4): 352.91
Polar Surface Area: 85 Å2
Polarizability: 23.6±0.5 10-24cm3
Surface Tension: 44.1±7.0 dyne/cm
Molar Volume: 150.4±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) =  1.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  442.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.54E-008  (Modified Grain method)
    Subcooled liquid VP: 7.4E-007 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):  1514
       log Kow used: 1.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  493.66 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.89E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.815E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.65  (KowWin est)
  Log Kaw used:  -2.699  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.349
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8576
   Biowin2 (Non-Linear Model)     :   0.9378
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6802  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7497  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2143
   Biowin6 (MITI Non-Linear Model):   0.0690
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0295
 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):  9.87E-005 Pa (7.4E-007 mm Hg)
  Log Koa (Koawin est  ): 4.349
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0304 
       Octanol/air (Koa) model:  5.48E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.523 
       Mackay model           :  0.709 
       Octanol/air (Koa) model:  4.39E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 214.7393 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.598 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.568750 E-17 cm3/molecule-sec
      Half-Life =     0.151 Days (at 7E11 mol/cm3)
      Half-Life =      3.634 Hrs
   Fraction sorbed to airborne particulates (phi): 0.616 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  289.2
      Log Koc:  2.461 

 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 = 0.569 (BCF = 3.708)
       log Kow used: 1.65 (estimated)

 Volatilization from Water:
    Henry LC:  4.89E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      18.84  hours
    Half-Life from Model Lake :      327.2  hours   (13.63 days)

 Removal In Wastewater Treatment:
    Total removal:               4.54  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.89  percent
    Total to Air:                2.56  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.125           0.9          1000       
   Water     38.4            900          1000       
   Soil      61.4            1.8e+003     1000       
   Sediment  0.107           8.1e+003     0          
     Persistence Time: 529 hr

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