ChemSpider 2D Image | 2-[(3-Allyl-5,6-dimethyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-hydroxyethyl)acetamide | C15H19N3O3S2

2-[(3-Allyl-5,6-dimethyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-hydroxyethyl)acetamide

  • Molecular FormulaC15H19N3O3S2
  • Average mass353.460 Da
  • Monoisotopic mass353.086792 Da
  • ChemSpider ID1379351

More details:

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

2-[(3-Allyl-5,6-dimethyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-hydroxyethyl)acetamid [German] [ACD/IUPAC Name]
2-[(3-Allyl-5,6-dimethyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-hydroxyethyl)acetamide [ACD/IUPAC Name]
2-[(3-Allyl-5,6-diméthyl-4-oxo-3,4-dihydrothiéno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-hydroxyéthyl)acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[[3,4-dihydro-5,6-dimethyl-4-oxo-3-(2-propen-1-yl)thieno[2,3-d]pyrimidin-2-yl]thio]-N-(2-hydroxyethyl)- [ACD/Index Name]
2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2-hydroxyethyl)acetamide
2-[(3-allyl-5,6-dimethyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl)thio]-N-(2-hydroxyethyl)acetamide
2-{[5,6-dimethyl-4-oxo-3-(prop-2-en-1-yl)-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl]sulfanyl}-N-(2-hydroxyethyl)acetamide
325693-33-2 [RN]
AC1LX0B1
AGN-PC-0K8RQA
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AF-399/14425111 [DBID]
BAS 02072472 [DBID]
BIM-0046248.P001 [DBID]
CBMicro_046111 [DBID]
ZINC02083101 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.659
    Molar Refractivity: 94.3±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 1.23
    ACD/LogD (pH 5.5): 1.23
    ACD/BCF (pH 5.5): 5.02
    ACD/KOC (pH 5.5): 110.48
    ACD/LogD (pH 7.4): 1.23
    ACD/BCF (pH 7.4): 5.02
    ACD/KOC (pH 7.4): 110.48
    Polar Surface Area: 136 Å2
    Polarizability: 37.4±0.5 10-24cm3
    Surface Tension: 53.5±7.0 dyne/cm
    Molar Volume: 255.5±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) =  0.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  584.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  252.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.52E-015  (Modified Grain method)
    Subcooled liquid VP: 4.51E-013 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):  2856
       log Kow used: 0.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  81364 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.69E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.475E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.37  (KowWin est)
  Log Kaw used:  -14.959  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.329
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1583
   Biowin2 (Non-Linear Model)     :   0.9889
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4696  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8781  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2921
   Biowin6 (MITI Non-Linear Model):   0.0448
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4427
 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):  6.01E-011 Pa (4.51E-013 mm Hg)
  Log Koa (Koawin est  ): 15.329
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.99E+004 
       Octanol/air (Koa) model:  524 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 181.7713 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.706 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     8.768749 E-17 cm3/molecule-sec
      Half-Life =     0.131 Days (at 7E11 mol/cm3)
      Half-Life =      3.137 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  596
      Log Koc:  2.775 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.37 (estimated)

 Volatilization from Water:
    Henry LC:  2.69E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.092E+013  hours   (1.705E+012 days)
    Half-Life from Model Lake : 4.464E+014  hours   (1.86E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.00122         0.974        1000       
   Water     45              900          1000       
   Soil      54.9            1.8e+003     1000       
   Sediment  0.0884          8.1e+003     0          
     Persistence Time: 983 hr

    Click to predict properties on the Chemicalize site


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