ChemSpider 2D Image | N-(2-Furylmethyl)-2-{[3-(2-furylmethyl)-6-methyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl]sulfanyl}acetamide | C19H17N3O4S2

N-(2-Furylmethyl)-2-{[3-(2-furylmethyl)-6-methyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl]sulfanyl}acetamide

  • Molecular FormulaC19H17N3O4S2
  • Average mass415.486 Da
  • Monoisotopic mass415.066040 Da
  • ChemSpider ID1049322

More details:

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

Acetamide, N-(2-furanylmethyl)-2-[[3-(2-furanylmethyl)-3,4-dihydro-6-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]thio]- [ACD/Index Name]
N-(2-Furylmethyl)-2-{[3-(2-furylmethyl)-6-methyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl]sulfanyl}acetamid [German] [ACD/IUPAC Name]
N-(2-Furylmethyl)-2-{[3-(2-furylmethyl)-6-methyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl]sulfanyl}acetamide [ACD/IUPAC Name]
N-(2-Furylméthyl)-2-{[3-(2-furylméthyl)-6-méthyl-4-oxo-3,4-dihydrothiéno[2,3-d]pyrimidin-2-yl]sulfanyl}acétamide [French] [ACD/IUPAC Name]
717877-76-4 [RN]
N-(2-furylmethyl)-2-{[3-(2-furylmethyl)-6-methyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl]thio}acetamide
N-(furan-2-ylmethyl)-2-((3-(furan-2-ylmethyl)-6-methyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl)thio)acetamide
N-[(furan-2-yl)methyl]-2-({3-[(furan-2-yl)methyl]-6-methyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidin-2-yl}sulfanyl)acetamide

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

MLS000051936 [DBID]
SMR000081113 [DBID]
ZINC01058742 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.714
Molar Refractivity: 109.9±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.51
ACD/LogD (pH 5.5): 2.54
ACD/BCF (pH 5.5): 50.56
ACD/KOC (pH 5.5): 576.99
ACD/LogD (pH 7.4): 2.54
ACD/BCF (pH 7.4): 50.56
ACD/KOC (pH 7.4): 576.99
Polar Surface Area: 142 Å2
Polarizability: 43.6±0.5 10-24cm3
Surface Tension: 61.2±7.0 dyne/cm
Molar Volume: 280.2±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) =  2.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  624.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  270.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.34E-014  (Modified Grain method)
    Subcooled liquid VP: 1.68E-011 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):  39.11
       log Kow used: 2.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  524.36 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.75E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.669E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.10  (KowWin est)
  Log Kaw used:  -13.145  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.245
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9700
   Biowin2 (Non-Linear Model)     :   0.9235
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1726  (months      )
   Biowin4 (Primary Survey Model) :   3.6592  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2767
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0140
 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):  2.24E-009 Pa (1.68E-011 mm Hg)
  Log Koa (Koawin est  ): 15.245
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.34E+003 
       Octanol/air (Koa) model:  432 
   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 = 330.6587 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.290 Min
   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
   Reaction With Nitrate Radicals May Be Important!
   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    :  4.378E+005
      Log Koc:  5.641 

 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 = 0.921 (BCF = 8.332)
       log Kow used: 2.10 (estimated)

 Volatilization from Water:
    Henry LC:  1.75E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.819E+011  hours   (2.841E+010 days)
    Half-Life from Model Lake : 7.439E+012  hours   (3.1E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.35  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.25  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       0.00115         0.749        1000       
   Water     21.3            1.44e+003    1000       
   Soil      78.6            2.88e+003    1000       
   Sediment  0.0956          1.3e+004     0          
     Persistence Time: 1.94e+003 hr

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