ChemSpider 2D Image | 3-Allyl-2-{[(4,6-diamino-1,3,5-triazin-2-yl)methyl]sulfanyl}thieno[2,3-d]pyrimidin-4(3H)-one | C13H13N7OS2

3-Allyl-2-{[(4,6-diamino-1,3,5-triazin-2-yl)methyl]sulfanyl}thieno[2,3-d]pyrimidin-4(3H)-one

  • Molecular FormulaC13H13N7OS2
  • Average mass347.419 Da
  • Monoisotopic mass347.062286 Da
  • ChemSpider ID10992568

More details:

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

3-Allyl-2-{[(4,6-diamino-1,3,5-triazin-2-yl)methyl]sulfanyl}thieno[2,3-d]pyrimidin-4(3H)-on [German] [ACD/IUPAC Name]
3-Allyl-2-{[(4,6-diamino-1,3,5-triazin-2-yl)methyl]sulfanyl}thieno[2,3-d]pyrimidin-4(3H)-one [ACD/IUPAC Name]
3-Allyl-2-{[(4,6-diamino-1,3,5-triazin-2-yl)méthyl]sulfanyl}thiéno[2,3-d]pyrimidin-4(3H)-one [French] [ACD/IUPAC Name]
Thieno[2,3-d]pyrimidin-4(3H)-one, 2-[[(4,6-diamino-1,3,5-triazin-2-yl)methyl]thio]-3-(2-propen-1-yl)- [ACD/Index Name]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 673.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 98.9±3.0 kJ/mol
Flash Point: 360.8±34.3 °C
Index of Refraction: 1.844
Molar Refractivity: 91.1±0.5 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.55
ACD/LogD (pH 5.5): 1.30
ACD/BCF (pH 5.5): 5.63
ACD/KOC (pH 5.5): 117.98
ACD/LogD (pH 7.4): 1.32
ACD/BCF (pH 7.4): 5.96
ACD/KOC (pH 7.4): 124.90
Polar Surface Area: 177 Å2
Polarizability: 36.1±0.5 10-24cm3
Surface Tension: 81.8±7.0 dyne/cm
Molar Volume: 205.0±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) =  1.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  577.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.06E-012  (Modified Grain method)
    Subcooled liquid VP: 2.87E-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):  140.7
       log Kow used: 1.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.078 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Anilines (amino-meta)
       Triazines
       Thiophenes

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.90E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.444E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.94  (KowWin est)
  Log Kaw used:  -17.698  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.638
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3343
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8615  (months      )
   Biowin4 (Primary Survey Model) :   3.2777  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3646
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7585
 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):  3.83E-008 Pa (2.87E-010 mm Hg)
  Log Koa (Koawin est  ): 19.638
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  78.4 
       Octanol/air (Koa) model:  1.07E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  64.1351 E-12 cm3/molecule-sec
      Half-Life =     0.167 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.001 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 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    :  3445
      Log Koc:  3.537 

 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 = 0.476 (BCF = 2.994)
       log Kow used: 1.94 (estimated)

 Volatilization from Water:
    Henry LC:  4.9E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.227E+016  hours   (9.28E+014 days)
    Half-Life from Model Lake :  2.43E+017  hours   (1.012E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               2.19  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.10  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       1.89e-009       3.41         1000       
   Water     24.5            1.44e+003    1000       
   Soil      75.4            2.88e+003    1000       
   Sediment  0.0902          1.3e+004     0          
     Persistence Time: 1.84e+003 hr

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