acetamide, 2-(1,3-benzodioxol-5-yloxy)-N-(2-mercapto-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3(4H)-yl)-

Molecular FormulaC₁₇H₁₅N₃O₅S₂
Average mass405.448 Da
Monoisotopic mass405.045319 Da
ChemSpider ID4342667

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Names and Synonyms

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

2-(1,3-Benzodioxol-5-yloxy)-N-(5,6-dimethyl-4-oxo-2-thioxo-1,4-dihydrothieno[2,3-d]pyrimidin-3(2H)-yl)acetamid [German] [ACD/IUPAC Name]

2-(1,3-Benzodioxol-5-yloxy)-N-(5,6-dimethyl-4-oxo-2-thioxo-1,4-dihydrothieno[2,3-d]pyrimidin-3(2H)-yl)acetamide [ACD/IUPAC Name]

2-(1,3-Benzodioxol-5-yloxy)-N-(5,6-diméthyl-4-oxo-2-thioxo-1,4-dihydrothiéno[2,3-d]pyrimidin-3(2H)-yl)acétamide [French] [ACD/IUPAC Name]

Acetamide, 2-(1,3-benzodioxol-5-yloxy)-N-(1,4-dihydro-5,6-dimethyl-4-oxo-2-thioxothieno[2,3-d]pyrimidin-3(2H)-yl)- [ACD/Index Name]

acetamide, 2-(1,3-benzodioxol-5-yloxy)-N-(2-mercapto-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3(4H)-yl)-

2-(1,3-benzodioxol-5-yloxy)-N-(5,6-dimethyl-4-oxo-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-3-yl)acetamide

2-(1,3-benzodioxol-5-yloxy)-N-(5,6-dimethyl-4-oxo-2-sulfanylthieno[2,3-d]pyrimidin-3(4H)-yl)acetamide

2-(2H-benzo[3,4-d]1,3-dioxolan-5-yloxy)-N-(5,6-dimethyl-4-oxo-2-sulfanyl(3-hydrothiopheno[2,3-d]pyrimidin-3-yl))acetamide

2-(Benzo[1,3]dioxol-5-yloxy)-N-(2-mercapto-5,6-dimethyl-4-oxo-4H-thieno[2,3-d]pyrimidin-3-yl)-acetamide

MFCD03944970

Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon
Predicted - Mcule

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

Density:	1.6±0.1 g/cm³
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:	1.733
Molar Refractivity:	101.7±0.4 cm³
#H bond acceptors:	8
#H bond donors:	2
#Freely Rotating Bonds:	4
#Rule of 5 Violations:	0

ACD/LogP:	3.12
ACD/LogD (pH 5.5):	2.45
ACD/BCF (pH 5.5):	43.10
ACD/KOC (pH 5.5):	514.48
ACD/LogD (pH 7.4):	2.40
ACD/BCF (pH 7.4):	37.77
ACD/KOC (pH 7.4):	450.86
Polar Surface Area:	149 Å²
Polarizability:	40.3±0.5 10^-24cm³
Surface Tension:	87.1±5.0 dyne/cm
Molar Volume:	253.9±5.0 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) =  0.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  672.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  293.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.19E-016  (Modified Grain method)
    Subcooled liquid VP: 8.88E-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):  93.09
       log Kow used: 0.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0489e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Hydrazines
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.21E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.267E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.20  (KowWin est)
  Log Kaw used:  -9.882  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.082
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2774
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2230  (months      )
   Biowin4 (Primary Survey Model) :   3.4390  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6475
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9773
 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):  1.18E-010 Pa (8.88E-013 mm Hg)
  Log Koa (Koawin est  ): 10.082
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.53E+004 
       Octanol/air (Koa) model:  0.00296 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.192 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 517.8381 E-12 cm3/molecule-sec
      Half-Life =     0.021 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.872 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    15.993750 E-17 cm3/molecule-sec
      Half-Life =     0.072 Days (at 7E11 mol/cm3)
      Half-Life =      1.720 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    :  10
      Log Koc:  1.000 

 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: 0.20 (estimated)

 Volatilization from Water:
    Henry LC:  3.21E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.673E+008  hours   (1.53E+007 days)
    Half-Life from Model Lake : 4.007E+009  hours   (1.669E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  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       0.0248          0.385        1000       
   Water     54.9            1.44e+003    1000       
   Soil      44.9            2.88e+003    1000       
   Sediment  0.108           1.3e+004     0          
     Persistence Time: 729 hr

Click to predict properties on the Chemicalize site

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acetamide, 2-(1,3-benzodioxol-5-yloxy)-N-(2-mercapto-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3(4H)-yl)-

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