Found 66 results

Search term: MF = 'C_{13}H_{10}N_{2}O_{3}S_{3}'
ChemSpider 2D Image | {[(4-oxo-5-thien-2-yl-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl)methyl]thio}acetic acid | C13H10N2O3S3

{[(4-oxo-5-thien-2-yl-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl)methyl]thio}acetic acid

  • Molecular FormulaC13H10N2O3S3
  • Average mass338.425 Da
  • Monoisotopic mass337.985352 Da
  • ChemSpider ID2705235

More details:

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

({[4-Oxo-5-(2-thienyl)-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl]methyl}sulfanyl)acetic acid [ACD/IUPAC Name]
({[4-Oxo-5-(2-thienyl)-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl]methyl}sulfanyl)essigsäure [German] [ACD/IUPAC Name]
{[(4-oxo-5-thien-2-yl-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl)methyl]thio}acetic acid
2-({[4-oxo-5-(thiophen-2-yl)-3H,4H-thieno[2,3-d]pyrimidin-2-yl]methyl}sulfanyl)acetic acid
743453-36-3 [RN]
Acetic acid, 2-[[[3,4-dihydro-4-oxo-5-(2-thienyl)thieno[2,3-d]pyrimidin-2-yl]methyl]thio]- [ACD/Index Name]
Acide ({[4-oxo-5-(2-thiényl)-3,4-dihydrothiéno[2,3-d]pyrimidin-2-yl]méthyl}sulfanyl)acétique [French] [ACD/IUPAC Name]
([(4-OXO-5-THIEN-2-YL-3,4-DIHYDROTHIENO[2,3-D]PYRIMIDIN-2-YL)METHYL]THIO)ACETIC ACID
MFCD05263808 [MDL number]

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

Density: 1.7±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.811
Molar Refractivity: 86.9±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.41
ACD/LogD (pH 5.5): 0.07
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.65
ACD/LogD (pH 7.4): -1.52
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 161 Å2
Polarizability: 34.5±0.5 10-24cm3
Surface Tension: 77.5±7.0 dyne/cm
Molar Volume: 201.2±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) =  1.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  638.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  277.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.19E-014  (Modified Grain method)
    Subcooled liquid VP: 7.23E-012 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):  235.2
       log Kow used: 1.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2332.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.56E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.253E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.75  (KowWin est)
  Log Kaw used:  -14.837  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.587
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8693
   Biowin2 (Non-Linear Model)     :   0.8231
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7617  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9505  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1428
   Biowin6 (MITI Non-Linear Model):   0.0184
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1471
 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):  9.64E-010 Pa (7.23E-012 mm Hg)
  Log Koa (Koawin est  ): 16.587
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.11E+003 
       Octanol/air (Koa) model:  9.48E+003 
   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 = 126.3044 E-12 cm3/molecule-sec
      Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.016 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.275000 E-17 cm3/molecule-sec
      Half-Life =     0.504 Days (at 7E11 mol/cm3)
      Half-Life =     12.090 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    :  1430
      Log Koc:  3.155 

 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: 1.75 (estimated)

 Volatilization from Water:
    Henry LC:  3.56E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.025E+013  hours   (1.261E+012 days)
    Half-Life from Model Lake : 3.301E+014  hours   (1.375E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.07  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.98  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       0.000172        1.74         1000       
   Water     25.8            360          1000       
   Soil      74.1            720          1000       
   Sediment  0.0722          3.24e+003    0          
     Persistence Time: 680 hr

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