ChemSpider 2D Image | 2-(Allylsulfanyl)-4-[(4-methylphenyl)sulfanyl]thieno[3,2-d]pyrimidine | C16H14N2S3

2-(Allylsulfanyl)-4-[(4-methylphenyl)sulfanyl]thieno[3,2-d]pyrimidine

  • Molecular FormulaC16H14N2S3
  • Average mass330.491 Da
  • Monoisotopic mass330.031921 Da
  • ChemSpider ID3056283

More details:

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

2-(Allylsulfanyl)-4-[(4-methylphenyl)sulfanyl]thieno[3,2-d]pyrimidin [German] [ACD/IUPAC Name]
2-(Allylsulfanyl)-4-[(4-methylphenyl)sulfanyl]thieno[3,2-d]pyrimidine [ACD/IUPAC Name]
2-(Allylsulfanyl)-4-[(4-méthylphényl)sulfanyl]thiéno[3,2-d]pyrimidine [French] [ACD/IUPAC Name]
Thieno[3,2-d]pyrimidine, 4-[(4-methylphenyl)thio]-2-(2-propen-1-ylthio)- [ACD/Index Name]
4-[(4-methylphenyl)sulfanyl]-2-(prop-2-en-1-ylsulfanyl)thieno[3,2-d]pyrimidine
478067-57-1 [RN]
allyl 4-[(4-methylphenyl)sulfanyl]thieno[3,2-d]pyrimidin-2-yl sulfide
MFCD02082606 [MDL number]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 520.4±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.3±3.0 kJ/mol
    Flash Point: 268.5±32.9 °C
    Index of Refraction: 1.713
    Molar Refractivity: 97.1±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 7.49
    ACD/LogD (pH 5.5): 5.78
    ACD/BCF (pH 5.5): 14619.70
    ACD/KOC (pH 5.5): 33331.09
    ACD/LogD (pH 7.4): 5.78
    ACD/BCF (pH 7.4): 14619.80
    ACD/KOC (pH 7.4): 33331.31
    Polar Surface Area: 105 Å2
    Polarizability: 38.5±0.5 10-24cm3
    Surface Tension: 67.2±5.0 dyne/cm
    Molar Volume: 247.6±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) =  5.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  470.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.28E-009  (Modified Grain method)
    Subcooled liquid VP: 1.54E-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):  0.096
       log Kow used: 5.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.56733 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.77E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.033E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.77  (KowWin est)
  Log Kaw used:  -5.627  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.397
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6449
   Biowin2 (Non-Linear Model)     :   0.2484
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3940  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3024  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1123
   Biowin6 (MITI Non-Linear Model):   0.0042
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3028
 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):  2.05E-005 Pa (1.54E-007 mm Hg)
  Log Koa (Koawin est  ): 11.397
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.146 
       Octanol/air (Koa) model:  0.0612 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.841 
       Mackay model           :  0.921 
       Octanol/air (Koa) model:  0.83 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 167.9160 E-12 cm3/molecule-sec
      Half-Life =     0.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.764 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): 0.881 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.297E+005
      Log Koc:  5.113 

 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 = 3.742 (BCF = 5525)
       log Kow used: 5.77 (estimated)

 Volatilization from Water:
    Henry LC:  5.77E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.845E+004  hours   (768.7 days)
    Half-Life from Model Lake : 2.014E+005  hours   (8392 days)

 Removal In Wastewater Treatment:
    Total removal:              90.87  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.11  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       0.0283          1.43         1000       
   Water     5.22            900          1000       
   Soil      40.7            1.8e+003     1000       
   Sediment  54.1            8.1e+003     0          
     Persistence Time: 2.24e+003 hr

    Click to predict properties on the Chemicalize site


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