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Search term: MF = 'C_{19}H_{20}N_{6}S_{2}'
ChemSpider 2D Image | 4-{[(1-Butyl-1H-tetrazol-5-yl)methyl]sulfanyl}-5-(4-methylphenyl)thieno[2,3-d]pyrimidine | C19H20N6S2

4-{[(1-Butyl-1H-tetrazol-5-yl)methyl]sulfanyl}-5-(4-methylphenyl)thieno[2,3-d]pyrimidine

  • Molecular FormulaC19H20N6S2
  • Average mass396.532 Da
  • Monoisotopic mass396.119080 Da
  • ChemSpider ID10961555

More details:

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

4-{[(1-Butyl-1H-tetrazol-5-yl)methyl]sulfanyl}-5-(4-methylphenyl)thieno[2,3-d]pyrimidin [German] [ACD/IUPAC Name]
4-{[(1-Butyl-1H-tetrazol-5-yl)methyl]sulfanyl}-5-(4-methylphenyl)thieno[2,3-d]pyrimidine [ACD/IUPAC Name]
4-{[(1-Butyl-1H-tétrazol-5-yl)méthyl]sulfanyl}-5-(4-méthylphényl)thiéno[2,3-d]pyrimidine [French] [ACD/IUPAC Name]
Thieno[2,3-d]pyrimidine, 4-[[(1-butyl-1H-tetrazol-5-yl)methyl]thio]-5-(4-methylphenyl)- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 640.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.6±3.0 kJ/mol
Flash Point: 341.4±31.5 °C
Index of Refraction: 1.732
Molar Refractivity: 114.4±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.88
ACD/LogD (pH 5.5): 3.88
ACD/BCF (pH 5.5): 523.19
ACD/KOC (pH 5.5): 3073.34
ACD/LogD (pH 7.4): 3.88
ACD/BCF (pH 7.4): 523.21
ACD/KOC (pH 7.4): 3073.50
Polar Surface Area: 123 Å2
Polarizability: 45.3±0.5 10-24cm3
Surface Tension: 57.0±7.0 dyne/cm
Molar Volume: 285.9±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) =  4.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  566.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.38E-012  (Modified Grain method)
    Subcooled liquid VP: 5.55E-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):  0.5026
       log Kow used: 4.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.9384 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.80E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.471E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.46  (KowWin est)
  Log Kaw used:  -9.556  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.016
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7219
   Biowin2 (Non-Linear Model)     :   0.4499
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5464  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4762  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2838
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4349
 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):  7.4E-008 Pa (5.55E-010 mm Hg)
  Log Koa (Koawin est  ): 14.016
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  40.5 
       Octanol/air (Koa) model:  25.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  82.2031 E-12 cm3/molecule-sec
      Half-Life =     0.130 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.561 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  5.106E+006
      Log Koc:  6.708 

 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 = 2.732 (BCF = 539.4)
       log Kow used: 4.46 (estimated)

 Volatilization from Water:
    Henry LC:  6.8E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.715E+008  hours   (7.144E+006 days)
    Half-Life from Model Lake :  1.87E+009  hours   (7.793E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              53.91  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    53.40  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       0.0553          3.12         1000       
   Water     12.5            900          1000       
   Soil      78.8            1.8e+003     1000       
   Sediment  8.58            8.1e+003     0          
     Persistence Time: 1.51e+003 hr

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