ChemSpider 2D Image | 3-(3-Methylbutyl)-5-(4-propoxyphenyl)thieno[2,3-d]pyrimidin-4(3H)-one | C20H24N2O2S

3-(3-Methylbutyl)-5-(4-propoxyphenyl)thieno[2,3-d]pyrimidin-4(3H)-one

  • Molecular FormulaC20H24N2O2S
  • Average mass356.482 Da
  • Monoisotopic mass356.155853 Da
  • ChemSpider ID1312826

More details:

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

3-(3-Methylbutyl)-5-(4-propoxyphenyl)thieno[2,3-d]pyrimidin-4(3H)-on [German] [ACD/IUPAC Name]
3-(3-Methylbutyl)-5-(4-propoxyphenyl)thieno[2,3-d]pyrimidin-4(3H)-one [ACD/IUPAC Name]
3-(3-Méthylbutyl)-5-(4-propoxyphényl)thiéno[2,3-d]pyrimidin-4(3H)-one [French] [ACD/IUPAC Name]
Thieno[2,3-d]pyrimidin-4(3H)-one, 3-(3-methylbutyl)-5-(4-propoxyphenyl)- [ACD/Index Name]
3-(3-methylbutyl)-5-(4-propoxyphenyl)-3-hydrothiopheno[2,3-d]pyrimidin-4-one
3-(3-methylbutyl)-5-(4-propoxyphenyl)thieno[2,3-d]pyrimidin-4-one
3-isopentyl-5-(4-propoxyphenyl)thieno[2,3-d]pyrimidin-4(3H)-one
457919-15-2 [RN]
AC1LUZGP
AGN-PC-0K7H0G
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AP-906/41640979 [DBID]
ZINC01911990 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 499.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.8±3.0 kJ/mol
    Flash Point: 256.0±31.5 °C
    Index of Refraction: 1.607
    Molar Refractivity: 103.6±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.95
    ACD/LogD (pH 5.5): 4.37
    ACD/BCF (pH 5.5): 1233.19
    ACD/KOC (pH 5.5): 5677.52
    ACD/LogD (pH 7.4): 4.37
    ACD/BCF (pH 7.4): 1233.19
    ACD/KOC (pH 7.4): 5677.52
    Polar Surface Area: 70 Å2
    Polarizability: 41.1±0.5 10-24cm3
    Surface Tension: 42.8±7.0 dyne/cm
    Molar Volume: 300.1±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) =  4.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  492.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.89E-010  (Modified Grain method)
    Subcooled liquid VP: 4.37E-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):  0.6792
       log Kow used: 4.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.4906 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.42E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.377E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.59  (KowWin est)
  Log Kaw used:  -7.743  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.333
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9199
   Biowin2 (Non-Linear Model)     :   0.9472
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2991  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6160  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1732
   Biowin6 (MITI Non-Linear Model):   0.0293
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2702
 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):  5.83E-006 Pa (4.37E-008 mm Hg)
  Log Koa (Koawin est  ): 12.333
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.515 
       Octanol/air (Koa) model:  0.528 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.949 
       Mackay model           :  0.976 
       Octanol/air (Koa) model:  0.977 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 157.6592 E-12 cm3/molecule-sec
      Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.814 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): 0.963 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.498E+005
      Log Koc:  5.175 

 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 = 2.835 (BCF = 684.1)
       log Kow used: 4.59 (estimated)

 Volatilization from Water:
    Henry LC:  4.42E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.501E+006  hours   (1.042E+005 days)
    Half-Life from Model Lake : 2.728E+007  hours   (1.137E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              60.67  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    60.11  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       0.032           1.43         1000       
   Water     12.6            900          1000       
   Soil      75.7            1.8e+003     1000       
   Sediment  11.6            8.1e+003     0          
     Persistence Time: 1.46e+003 hr

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