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Search term: MF = 'C_{13}H_{14}N_{2}O_{2}S_{2}'
ChemSpider 2D Image | 2-(5,6,7,8-Tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-ylsulfanyl)propanoic acid | C13H14N2O2S2

2-(5,6,7,8-Tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-ylsulfanyl)propanoic acid

  • Molecular FormulaC13H14N2O2S2
  • Average mass294.392 Da
  • Monoisotopic mass294.049683 Da
  • ChemSpider ID2070955

More details:

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

2-(5,6,7,8-Tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-ylsulfanyl)propanoic acid [ACD/IUPAC Name]
2-(5,6,7,8-Tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-ylsulfanyl)propansäure [German] [ACD/IUPAC Name]
Acide 2-(5,6,7,8-tétrahydro[1]benzothiéno[2,3-d]pyrimidin-4-ylsulfanyl)propanoïque [French] [ACD/IUPAC Name]
Propanoic acid, 2-[(5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-yl)thio]- [ACD/Index Name]
(2S)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)propanoic acid
2-(5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-ylthio)propanoic acid
2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)propanoic acid
2-(5,6,7,8-tetrahydrobenzo[b]thiopheno[3,2-e]pyrimidin-4-ylthio)propanoic acid
2-{8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-ylsulfanyl}propanoic acid
2-{8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-ylsulfanyl}propanoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

TimTec1_002353 [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: 518.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 83.2±3.0 kJ/mol
    Flash Point: 267.2±30.1 °C
    Index of Refraction: 1.691
    Molar Refractivity: 78.0±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.65
    ACD/LogD (pH 5.5): 0.73
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 4.52
    ACD/LogD (pH 7.4): -0.48
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 117 Å2
    Polarizability: 30.9±0.5 10-24cm3
    Surface Tension: 77.0±5.0 dyne/cm
    Molar Volume: 204.0±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) =  3.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  458.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.1E-009  (Modified Grain method)
    Subcooled liquid VP: 2.99E-007 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):  26.19
       log Kow used: 3.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  826.93 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.64E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.543E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.63  (KowWin est)
  Log Kaw used:  -10.174  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.804
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7894
   Biowin2 (Non-Linear Model)     :   0.6515
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7635  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6715  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0965
   Biowin6 (MITI Non-Linear Model):   0.0102
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1984
 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):  3.99E-005 Pa (2.99E-007 mm Hg)
  Log Koa (Koawin est  ): 13.804
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0753 
       Octanol/air (Koa) model:  15.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.731 
       Mackay model           :  0.858 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 197.8780 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.649 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.794 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  602.9
      Log Koc:  2.780 

 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: 3.63 (estimated)

 Volatilization from Water:
    Henry LC:  1.64E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.125E+008  hours   (2.552E+007 days)
    Half-Life from Model Lake : 6.682E+009  hours   (2.784E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              16.34  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.13  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       0.000137        1.3          1000       
   Water     16              360          1000       
   Soil      83              720          1000       
   Sediment  0.929           3.24e+003    0          
     Persistence Time: 787 hr

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