ChemSpider 2D Image | 5-[({[(5,6-Dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl]acetyl}amino)methyl]-2-methoxybenzoate | C19H18N3O4S2

5-[({[(5,6-Dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl]acetyl}amino)methyl]-2-methoxybenzoate

  • Molecular FormulaC19H18N3O4S2
  • Average mass416.495 Da
  • Monoisotopic mass416.074432 Da
  • ChemSpider ID6454059

  • Charge - Charge

More details:

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

5-[({[(5,6-Dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl]acetyl}amino)methyl]-2-methoxybenzoat [German] [ACD/IUPAC Name]
5-[({[(5,6-Dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl]acetyl}amino)methyl]-2-methoxybenzoate [ACD/IUPAC Name]
5-[({2-[(5,6-Diméthylthiéno[2,3-d]pyrimidin-4-yl)sulfanyl]acétyl}amino)méthyl]-2-méthoxybenzoate [French] [ACD/IUPAC Name]
Benzoic acid, 5-[[[2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)thio]acetyl]amino]methyl]-2-methoxy-, ion(1-) [ACD/Index Name]

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

ZINC07007791 [DBID]

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

Density:
Boiling Point: 715.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 109.7±3.0 kJ/mol
Flash Point: 386.3±32.9 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.93
ACD/LogD (pH 5.5): 1.60
ACD/BCF (pH 5.5): 4.22
ACD/KOC (pH 5.5): 36.74
ACD/LogD (pH 7.4): 0.14
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.28
Polar Surface Area: 158 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  651.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  283.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.43E-015  (Modified Grain method)
    Subcooled liquid VP: 3.22E-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):  8.184
       log Kow used: 2.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  158.62 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 :   6.85E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.974E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.89  (KowWin est)
  Log Kaw used:  -18.553  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.443
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1770
   Biowin2 (Non-Linear Model)     :   0.9963
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1024  (months      )
   Biowin4 (Primary Survey Model) :   3.3986  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2788
   Biowin6 (MITI Non-Linear Model):   0.0306
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4744
 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):  4.29E-010 Pa (3.22E-012 mm Hg)
  Log Koa (Koawin est  ): 21.443
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.99E+003 
       Octanol/air (Koa) model:  6.81E+008 
   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 = 217.1542 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.591 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  2846
      Log Koc:  3.454 

 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: 2.89 (estimated)

 Volatilization from Water:
    Henry LC:  6.85E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.746E+017  hours   (7.277E+015 days)
    Half-Life from Model Lake : 1.905E+018  hours   (7.938E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               4.86  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.74  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       2.01e-008       1.18         1000       
   Water     11.3            1.44e+003    1000       
   Soil      88.5            2.88e+003    1000       
   Sediment  0.219           1.3e+004     0          
     Persistence Time: 2.63e+003 hr

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