ChemSpider 2D Image | Ethyl 4-isobutyl-2-{[(2,4,6-trioxotetrahydro-5(2H)-pyrimidinylidene)methyl]amino}-3-thiophenecarboxylate | C16H19N3O5S

Ethyl 4-isobutyl-2-{[(2,4,6-trioxotetrahydro-5(2H)-pyrimidinylidene)methyl]amino}-3-thiophenecarboxylate

  • Molecular FormulaC16H19N3O5S
  • Average mass365.404 Da
  • Monoisotopic mass365.104553 Da
  • ChemSpider ID4618760

More details:

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

3-thiophenecarboxylic acid, 2-[[(Z)-(2,6-dihydroxy-4-oxo-5(4H)-pyrimidinylidene)methyl]amino]-4-(2-methylpropyl)-, ethyl ester
3-Thiophenecarboxylic acid, 4-(2-methylpropyl)-2-[[(tetrahydro-2,4,6-trioxo-5(2H)-pyrimidinylidene)methyl]amino]-, ethyl ester [ACD/Index Name]
4-Isobutyl-2-{[(2,4,6-trioxotétrahydro-5(2H)-pyrimidinylidène)méthyl]amino}-3-thiophènecarboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 2-{[(Z)-(2,6-dihydroxy-4-oxopyrimidin-5(4H)-ylidene)methyl]amino}-4-isobutylthiophene-3-carboxylate
Ethyl 4-isobutyl-2-{[(2,4,6-trioxotetrahydro-5(2H)-pyrimidinylidene)methyl]amino}-3-thiophenecarboxylate [ACD/IUPAC Name]
Ethyl-4-isobutyl-2-{[(2,4,6-trioxotetrahydro-5(2H)-pyrimidinyliden)methyl]amino}-3-thiophencarboxylat [German] [ACD/IUPAC Name]
2-[(2,6-Dihydroxy-4-oxo-4H-pyrimidin-5-ylidenemethyl)-amino]-4-isobutyl-thiophene-3-carboxylic acid ethyl ester
531533-58-1 [RN]
ethyl 2-{[(Z)-(2,6-dihydroxy-4-oxopyrimidin-5(4H)-ylidene)methyl]amino}-4-(2-methylpropyl)thiophene-3-carboxylate
ethyl 4-(2-methylpropyl)-2-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methylamino]thiophene-3-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02249791 [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: 1.639
    Molar Refractivity: 94.5±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 3
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.85
    ACD/LogD (pH 5.5): 2.65
    ACD/BCF (pH 5.5): 59.71
    ACD/KOC (pH 5.5): 638.38
    ACD/LogD (pH 7.4): 1.90
    ACD/BCF (pH 7.4): 10.59
    ACD/KOC (pH 7.4): 113.20
    Polar Surface Area: 142 Å2
    Polarizability: 37.5±0.5 10-24cm3
    Surface Tension: 64.3±3.0 dyne/cm
    Molar Volume: 262.7±3.0 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) =  1.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  696.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  304.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.61E-016  (Modified Grain method)
    Subcooled liquid VP: 2.13E-013 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):  104.2
       log Kow used: 1.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1472.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.49E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.429E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.97  (KowWin est)
  Log Kaw used:  -17.649  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.619
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5687
   Biowin2 (Non-Linear Model)     :   0.6387
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3221  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3726  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2302
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0608
 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):  2.84E-011 Pa (2.13E-013 mm Hg)
  Log Koa (Koawin est  ): 19.619
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.06E+005 
       Octanol/air (Koa) model:  1.02E+007 
   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 =  26.4600 E-12 cm3/molecule-sec
      Half-Life =     0.404 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.851 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   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    :  143.9
      Log Koc:  2.158 

 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 = 0.815 (BCF = 6.536)
       log Kow used: 1.97 (estimated)

 Volatilization from Water:
    Henry LC:  5.49E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.039E+016  hours   (8.494E+014 days)
    Half-Life from Model Lake : 2.224E+017  hours   (9.266E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.22  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.12  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       5.16e-006       9.14         1000       
   Water     23.6            900          1000       
   Soil      76.3            1.8e+003     1000       
   Sediment  0.0879          8.1e+003     0          
     Persistence Time: 1.41e+003 hr

    Click to predict properties on the Chemicalize site


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