ChemSpider 2D Image | 2-thiophenecarboxamide, N-(6-ethyl-2-mercapto-4-oxothieno[2,3-d]pyrimidin-3(4H)-yl)-5-methyl- | C14H13N3O2S3

2-thiophenecarboxamide, N-(6-ethyl-2-mercapto-4-oxothieno[2,3-d]pyrimidin-3(4H)-yl)-5-methyl-

  • Molecular FormulaC14H13N3O2S3
  • Average mass351.467 Da
  • Monoisotopic mass351.016998 Da
  • ChemSpider ID3705608

More details:

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

2-Thiophenecarboxamide, N-(6-ethyl-1,4-dihydro-4-oxo-2-thioxothieno[2,3-d]pyrimidin-3(2H)-yl)-5-methyl- [ACD/Index Name]
2-thiophenecarboxamide, N-(6-ethyl-2-mercapto-4-oxothieno[2,3-d]pyrimidin-3(4H)-yl)-5-methyl-
N-(6-Ethyl-4-oxo-2-thioxo-1,4-dihydrothieno[2,3-d]pyrimidin-3(2H)-yl)-5-methyl-2-thiophencarboxamid [German] [ACD/IUPAC Name]
N-(6-Ethyl-4-oxo-2-thioxo-1,4-dihydrothieno[2,3-d]pyrimidin-3(2H)-yl)-5-methyl-2-thiophenecarboxamide [ACD/IUPAC Name]
N-(6-Éthyl-4-oxo-2-thioxo-1,4-dihydrothiéno[2,3-d]pyrimidin-3(2H)-yl)-5-méthyl-2-thiophènecarboxamide [French] [ACD/IUPAC Name]
5-Methyl-thiophene-2-carboxylic acid (6-ethyl-2-mercapto-4-oxo-4H-thieno[2,3-d]pyrimidin-3-yl)-amide
MFCD03944215
N-(6-ethyl-2-mercapto-4-oxothieno[2,3-d]pyrimidin-3(4H)-yl)-5-methyl-2-thiophenecarboxamide
N-(6-ethyl-4-oxo-2-sulfanyl(3-hydrothiopheno[2,3-d]pyrimidin-3-yl))(5-methyl(2-thienyl))carboxamide
N-(6-ethyl-4-oxo-2-sulfanylthieno[2,3-d]pyrimidin-3(4H)-yl)-5-methylthiophene-2-carboxamide

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: 1.734
Molar Refractivity: 92.0±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.53
ACD/LogD (pH 5.5): 2.95
ACD/BCF (pH 5.5): 103.75
ACD/KOC (pH 5.5): 965.07
ACD/LogD (pH 7.4): 2.93
ACD/BCF (pH 7.4): 97.05
ACD/KOC (pH 7.4): 902.72
Polar Surface Area: 150 Å2
Polarizability: 36.5±0.5 10-24cm3
Surface Tension: 82.9±5.0 dyne/cm
Molar Volume: 229.5±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) =  2.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  625.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  271.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.11E-014  (Modified Grain method)
    Subcooled liquid VP: 1.59E-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):  24.72
       log Kow used: 2.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  129.35 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Hydrazines
       Thiophenes

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.11E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.818E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.80  (KowWin est)
  Log Kaw used:  -8.680  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.480
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8450
   Biowin2 (Non-Linear Model)     :   0.7835
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2934  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4776  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4659
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4215
 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):  2.12E-009 Pa (1.59E-011 mm Hg)
  Log Koa (Koawin est  ): 11.480
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.42E+003 
       Octanol/air (Koa) model:  0.0741 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.856 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 202.6168 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.633 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  560.6
      Log Koc:  2.749 

 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 = 1.455 (BCF = 28.52)
       log Kow used: 2.80 (estimated)

 Volatilization from Water:
    Henry LC:  5.11E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.148E+007  hours   (8.95E+005 days)
    Half-Life from Model Lake : 2.343E+008  hours   (9.764E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               4.31  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.20  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       0.052           1.19         1000       
   Water     20              900          1000       
   Soil      79.6            1.8e+003     1000       
   Sediment  0.296           8.1e+003     0          
     Persistence Time: 1.03e+003 hr

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