ChemSpider 2D Image | MFCD02329425 | C17H19N3OS

MFCD02329425

  • Molecular FormulaC17H19N3OS
  • Average mass313.417 Da
  • Monoisotopic mass313.124878 Da
  • ChemSpider ID613670

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

3-Amino-2-methyl-5-[4-(2-methyl-2-propanyl)phenyl]thieno[2,3-d]pyrimidin-4(3H)-on [German] [ACD/IUPAC Name]
3-Amino-2-methyl-5-[4-(2-methyl-2-propanyl)phenyl]thieno[2,3-d]pyrimidin-4(3H)-one [ACD/IUPAC Name]
3-Amino-2-méthyl-5-[4-(2-méthyl-2-propanyl)phényl]thiéno[2,3-d]pyrimidin-4(3H)-one [French] [ACD/IUPAC Name]
3-AMINO-5-(4-TERT-BUTYLPHENYL)-2-METHYLTHIENO(2,3-D)PYRIMIDIN-4(3H)-ONE
3-Amino-5-(4-tert-butylphenyl)-2-methylthieno[2,3-d]pyrimidin-4(3H)-one
MFCD02329425
Thieno[2,3-d]pyrimidin-4(3H)-one, 3-amino-5-[4-(1,1-dimethylethyl)phenyl]-2-methyl- [ACD/Index Name]
315684-46-9 [RN]
3-amino-5-(4-tert-butylphenyl)-2-methylthieno[2,3-d]pyrimidin-4-one
3-amino-5-[4-(1,1-dimethylethyl)phenyl]-2-methylthieno[2,3-d]pyrimidin-4(3h)-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AF-399/15128486 [DBID]
ZINC00087485 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 465.3±47.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.7±3.0 kJ/mol
    Flash Point: 235.2±29.3 °C
    Index of Refraction: 1.656
    Molar Refractivity: 90.6±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.09
    ACD/LogD (pH 5.5): 2.85
    ACD/BCF (pH 5.5): 85.82
    ACD/KOC (pH 5.5): 842.69
    ACD/LogD (pH 7.4): 2.85
    ACD/BCF (pH 7.4): 85.82
    ACD/KOC (pH 7.4): 842.69
    Polar Surface Area: 87 Å2
    Polarizability: 35.9±0.5 10-24cm3
    Surface Tension: 47.4±7.0 dyne/cm
    Molar Volume: 246.7±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) =  3.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  470.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.26E-009  (Modified Grain method)
    Subcooled liquid VP: 1.53E-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):  11.07
       log Kow used: 3.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  454.26 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.91E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.419E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.47  (KowWin est)
  Log Kaw used:  -9.439  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.909
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4144
   Biowin2 (Non-Linear Model)     :   0.0405
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2944  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2421  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4849
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2717
 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):  2.04E-005 Pa (1.53E-007 mm Hg)
  Log Koa (Koawin est  ): 12.909
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.147 
       Octanol/air (Koa) model:  1.99 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.842 
       Mackay model           :  0.922 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 114.9078 E-12 cm3/molecule-sec
      Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.117 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.275000 E-17 cm3/molecule-sec
      Half-Life =     0.504 Days (at 7E11 mol/cm3)
      Half-Life =     12.090 Hrs
   Fraction sorbed to airborne particulates (phi): 0.882 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.559E+004
      Log Koc:  4.980 

 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 = 1.974 (BCF = 94.28)
       log Kow used: 3.47 (estimated)

 Volatilization from Water:
    Henry LC:  8.91E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.163E+008  hours   (4.847E+006 days)
    Half-Life from Model Lake : 1.269E+009  hours   (5.288E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              12.37  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.19  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       0.000566        1.89         1000       
   Water     11.7            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.79            8.1e+003     0          
     Persistence Time: 1.83e+003 hr

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