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ChemSpider 2D Image | N-Allyl-2-(ethylsulfanyl)-7,9-dimethylpyrido[3',2':4,5]thieno[3,2-d]pyrimidin-4-amine | C16H18N4S2

N-Allyl-2-(ethylsulfanyl)-7,9-dimethylpyrido[3',2':4,5]thieno[3,2-d]pyrimidin-4-amine

  • Molecular FormulaC16H18N4S2
  • Average mass330.471 Da
  • Monoisotopic mass330.097290 Da
  • ChemSpider ID4306142

More details:

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

N-Allyl-2-(ethylsulfanyl)-7,9-dimethylpyrido[3',2':4,5]thieno[3,2-d]pyrimidin-4-amin [German] [ACD/IUPAC Name]
N-Allyl-2-(ethylsulfanyl)-7,9-dimethylpyrido[3',2':4,5]thieno[3,2-d]pyrimidin-4-amine [ACD/IUPAC Name]
N-Allyl-2-(éthylsulfanyl)-7,9-diméthylpyrido[3',2':4,5]thiéno[3,2-d]pyrimidin-4-amine [French] [ACD/IUPAC Name]
Pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-4-amine, 2-(ethylthio)-7,9-dimethyl-N-2-propen-1-yl- [ACD/Index Name]
4-(ethylsulfanyl)-11,13-dimethyl-N-(prop-2-en-1-yl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-6-amine
478065-73-5 [RN]
MFCD02571181 [MDL number]
N-allyl-N-[2-(ethylsulfanyl)-7,9-dimethylpyrido[3',2':4,5]thieno[3,2-d]pyrimidin-4-yl]amine

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 558.0±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.0±3.0 kJ/mol
    Flash Point: 291.2±32.9 °C
    Index of Refraction: 1.683
    Molar Refractivity: 97.2±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.80
    ACD/LogD (pH 5.5): 4.55
    ACD/BCF (pH 5.5): 1630.42
    ACD/KOC (pH 5.5): 6698.77
    ACD/LogD (pH 7.4): 4.60
    ACD/BCF (pH 7.4): 1837.63
    ACD/KOC (pH 7.4): 7550.10
    Polar Surface Area: 104 Å2
    Polarizability: 38.5±0.5 10-24cm3
    Surface Tension: 65.6±5.0 dyne/cm
    Molar Volume: 256.5±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) =  5.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  485.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.69E-010  (Modified Grain method)
    Subcooled liquid VP: 6.33E-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):  0.01878
       log Kow used: 5.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.4166 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.69E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.781E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.30  (KowWin est)
  Log Kaw used:  -11.821  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.121
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4658
   Biowin2 (Non-Linear Model)     :   0.0804
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1842  (months      )
   Biowin4 (Primary Survey Model) :   3.1255  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2197
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5289
 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):  8.44E-006 Pa (6.33E-008 mm Hg)
  Log Koa (Koawin est  ): 17.121
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.355 
       Octanol/air (Koa) model:  3.24E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.928 
       Mackay model           :  0.966 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 242.7107 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.529 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): 0.947 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.545E+005
      Log Koc:  5.189 

 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 = 3.381 (BCF = 2402)
       log Kow used: 5.30 (estimated)

 Volatilization from Water:
    Henry LC:  3.69E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.884E+010  hours   (1.202E+009 days)
    Half-Life from Model Lake : 3.147E+011  hours   (1.311E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              85.18  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.45  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       2.56e-006       1.01         1000       
   Water     4.9             1.44e+003    1000       
   Soil      66.8            2.88e+003    1000       
   Sediment  28.3            1.3e+004     0          
     Persistence Time: 3.93e+003 hr

    Click to predict properties on the Chemicalize site


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