ChemSpider 2D Image | Ethyl 2-({[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3(4H)-yl]acetyl}amino)-4,5-dimethyl-3-thiophenecarboxylate | C25H25N3O4S2

Ethyl 2-({[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3(4H)-yl]acetyl}amino)-4,5-dimethyl-3-thiophenecarboxylate

  • Molecular FormulaC25H25N3O4S2
  • Average mass495.614 Da
  • Monoisotopic mass495.128632 Da
  • ChemSpider ID1277519

More details:

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

2-({2-[5-(3,4-Diméthylphényl)-4-oxothiéno[2,3-d]pyrimidin-3(4H)-yl]acétyl}amino)-4,5-diméthyl-3-thiophènecarboxylate d'éthyle [French] [ACD/IUPAC Name]
3-Thiophenecarboxylic acid, 2-[[2-[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3(4H)-yl]acetyl]amino]-4,5-dimethyl-, ethyl ester [ACD/Index Name]
Ethyl 2-({[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3(4H)-yl]acetyl}amino)-4,5-dimethyl-3-thiophenecarboxylate [ACD/IUPAC Name]
Ethyl 2-({[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3(4H)-yl]acetyl}amino)-4,5-dimethylthiophene-3-carboxylate
Ethyl-2-({[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3(4H)-yl]acetyl}amino)-4,5-dimethyl-3-thiophencarboxylat [German] [ACD/IUPAC Name]
ethyl 2-(2-(5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3(4H)-yl)acetamido)-4,5-dimethylthiophene-3-carboxylate
ethyl 2-{2-[5-(3,4-dimethylphenyl)-4-oxo(3-hydrothiopheno[2,3-d]pyrimidin-3-yl)]acetylamino}-4,5-dimethylthiophene-3-carboxylate

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

ZINC01778505 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.672
Molar Refractivity: 136.3±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 6.05
ACD/LogD (pH 5.5): 4.99
ACD/BCF (pH 5.5): 3625.71
ACD/KOC (pH 5.5): 12285.91
ACD/LogD (pH 7.4): 4.99
ACD/BCF (pH 7.4): 3625.70
ACD/KOC (pH 7.4): 12285.89
Polar Surface Area: 145 Å2
Polarizability: 54.0±0.5 10-24cm3
Surface Tension: 50.9±7.0 dyne/cm
Molar Volume: 363.8±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) =  4.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  710.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  311.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.27E-017  (Modified Grain method)
    Subcooled liquid VP: 8.56E-014 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):  0.1829
       log Kow used: 4.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.49037 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.49E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.879E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.24  (KowWin est)
  Log Kaw used:  -11.992  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.232
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3248
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8363  (months      )
   Biowin4 (Primary Survey Model) :   3.4984  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1431
   Biowin6 (MITI Non-Linear Model):   0.0055
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9629
 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):  1.14E-011 Pa (8.56E-014 mm Hg)
  Log Koa (Koawin est  ): 16.232
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.63E+005 
       Octanol/air (Koa) model:  4.19E+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 = 191.8799 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.669 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    :  1.277E+005
      Log Koc:  5.106 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.565 (BCF = 367.1)
       log Kow used: 4.24 (estimated)

 Volatilization from Water:
    Henry LC:  2.49E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.235E+010  hours   (2.181E+009 days)
    Half-Life from Model Lake : 5.711E+011  hours   (2.379E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              42.05  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    41.63  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       0.0302          1.2          1000       
   Water     12.4            1.44e+003    1000       
   Soil      80.9            2.88e+003    1000       
   Sediment  6.65            1.3e+004     0          
     Persistence Time: 1.79e+003 hr

Click to predict properties on the Chemicalize site


Advertisement