ChemSpider 2D Image | 6-Ethyl-3-pentylthieno[2,3-d]pyrimidin-4(3H)-one | C13H18N2OS

6-Ethyl-3-pentylthieno[2,3-d]pyrimidin-4(3H)-one

  • Molecular FormulaC13H18N2OS
  • Average mass250.360 Da
  • Monoisotopic mass250.113983 Da
  • ChemSpider ID1306028

More details:

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

6-Ethyl-3-pentylthieno[2,3-d]pyrimidin-4(3H)-on [German] [ACD/IUPAC Name]
6-Ethyl-3-pentylthieno[2,3-d]pyrimidin-4(3H)-one [ACD/IUPAC Name]
6-Éthyl-3-pentylthiéno[2,3-d]pyrimidin-4(3H)-one [French] [ACD/IUPAC Name]
Thieno[2,3-d]pyrimidin-4(3H)-one, 6-ethyl-3-pentyl- [ACD/Index Name]
667903-39-1 [RN]
6-ethyl-3-pentyl-3-hydrothiopheno[2,3-d]pyrimidin-4-one
6-ethyl-3-pentylthieno[2,3-d]pyrimidin-4-one
AC1LUI2P
AGN-PC-0K7C9Q
CHEMBL1523069
More...

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

AP-906/42086842 [DBID]
MLS000706593 [DBID]
SMR000230037 [DBID]
ZINC01892808 [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: 392.4±44.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.2±3.0 kJ/mol
    Flash Point: 191.1±28.4 °C
    Index of Refraction: 1.607
    Molar Refractivity: 72.7±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.48
    ACD/LogD (pH 5.5): 3.63
    ACD/BCF (pH 5.5): 340.20
    ACD/KOC (pH 5.5): 2258.32
    ACD/LogD (pH 7.4): 3.63
    ACD/BCF (pH 7.4): 340.31
    ACD/KOC (pH 7.4): 2259.03
    Polar Surface Area: 61 Å2
    Polarizability: 28.8±0.5 10-24cm3
    Surface Tension: 43.6±7.0 dyne/cm
    Molar Volume: 210.4±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) =  2.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  391.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  160.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.49E-007  (Modified Grain method)
    Subcooled liquid VP: 1.36E-005 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):  82.4
       log Kow used: 2.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  118.96 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.97E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.195E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.88  (KowWin est)
  Log Kaw used:  -5.094  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.974
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9469
   Biowin2 (Non-Linear Model)     :   0.9818
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8900  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9610  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3605
   Biowin6 (MITI Non-Linear Model):   0.1505
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1128
 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):  0.00181 Pa (1.36E-005 mm Hg)
  Log Koa (Koawin est  ): 7.974
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00165 
       Octanol/air (Koa) model:  2.31E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0564 
       Mackay model           :  0.117 
       Octanol/air (Koa) model:  0.00185 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 128.1077 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.002 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.312500 E-17 cm3/molecule-sec
      Half-Life =     0.873 Days (at 7E11 mol/cm3)
      Half-Life =     20.955 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0866 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5464
      Log Koc:  3.737 

 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 = 1.514 (BCF = 32.69)
       log Kow used: 2.88 (estimated)

 Volatilization from Water:
    Henry LC:  1.97E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4704  hours   (196 days)
    Half-Life from Model Lake : 5.145E+004  hours   (2144 days)

 Removal In Wastewater Treatment:
    Total removal:               4.80  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.67  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.179           1.83         1000       
   Water     25.4            360          1000       
   Soil      74.1            720          1000       
   Sediment  0.341           3.24e+003    0          
     Persistence Time: 465 hr

    Click to predict properties on the Chemicalize site


    Advertisement