ChemSpider 2D Image | 2-[4-(Allylcarbamothioyl)-1-piperazinyl]-8-ethyl-5-oxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylic acid | C18H22N6O3S

2-[4-(Allylcarbamothioyl)-1-piperazinyl]-8-ethyl-5-oxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylic acid

  • Molecular FormulaC18H22N6O3S
  • Average mass402.471 Da
  • Monoisotopic mass402.147400 Da
  • ChemSpider ID1300838

More details:






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

2-[4-(Allylcarbamothioyl)-1-piperazinyl]-8-ethyl-5-oxo-5,8-dihydropyrido[2,3-d]pyrimidin-6-carbonsäure [German] [ACD/IUPAC Name]
2-[4-(Allylcarbamothioyl)-1-piperazinyl]-8-ethyl-5-oxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylic acid [ACD/IUPAC Name]
2-[4-(Allylcarbamothioyl)piperazin-1-yl]-8-ethyl-5-oxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylic acid
Acide 2-[4-(allylcarbamothioyl)-1-pipérazinyl]-8-éthyl-5-oxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylique [French] [ACD/IUPAC Name]
Pyrido[2,3-d]pyrimidine-6-carboxylic acid, 8-ethyl-5,8-dihydro-5-oxo-2-[4-[(2-propen-1-ylamino)thioxomethyl]-1-piperazinyl]- [ACD/Index Name]
2-(4-Allylthiocarbamoyl-piperazin-1-yl)-8-ethyl-5-oxo-5,8-dihydro-pyrido[2,3-d]pyrimidine-6-carboxylic acid
2-{4-[(allylamino)carbonothioyl]-1-piperazinyl}-8-ethyl-5-oxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylic acid
696630-46-3 [RN]
8-ethyl-5-oxo-2-[4-(prop-2-en-1-ylcarbamothioyl)piperazin-1-ium-1-yl]-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate
8-ethyl-5-oxo-2-[4-(prop-2-en-1-ylcarbamothioyl)piperazin-1-yl]-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylic acid
More...

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

A3415/0144898 [DBID]
MLS000531097 [DBID]
SMR000136015 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.4±0.1 g/cm3
    Boiling Point: 603.9±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 94.4±3.0 kJ/mol
    Flash Point: 319.1±34.3 °C
    Index of Refraction: 1.651
    Molar Refractivity: 106.2±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 0.47
    ACD/LogD (pH 5.5): -1.32
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.73
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 134 Å2
    Polarizability: 42.1±0.5 10-24cm3
    Surface Tension: 72.2±3.0 dyne/cm
    Molar Volume: 290.7±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) =  0.85
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  579.63  (Adapted Stein & Brown method)
        Melting Pt (deg C):  249.80  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  8.99E-013  (Modified Grain method)
        Subcooled liquid VP: 2.5E-010 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):  1383
           log Kow used: 0.85 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  175.72 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Vinyl/Allyl Ketones-acid
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.89E-019  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  3.442E-016 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  0.85  (KowWin est)
      Log Kaw used:  -17.112  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  17.962
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.4351
       Biowin2 (Non-Linear Model)     :   0.0138
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.0881  (months      )
       Biowin4 (Primary Survey Model) :   3.2598  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.0182
       Biowin6 (MITI Non-Linear Model):   0.0028
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -2.9838
     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):  3.33E-008 Pa (2.5E-010 mm Hg)
      Log Koa (Koawin est  ): 17.962
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  90 
           Octanol/air (Koa) model:  2.25E+005 
       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 = 222.5660 E-12 cm3/molecule-sec
          Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.577 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     1.375000 E-17 cm3/molecule-sec
          Half-Life =     0.833 Days (at 7E11 mol/cm3)
          Half-Life =     20.003 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    :  11.68
          Log Koc:  1.068 
    
     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: 0.85 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.89E-019 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 6.215E+015  hours   (2.589E+014 days)
        Half-Life from Model Lake :  6.78E+016  hours   (2.825E+015 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.87  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.78  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       1.23e-008       1.09         1000       
       Water     44.9            1.44e+003    1000       
       Soil      55              2.88e+003    1000       
       Sediment  0.0934          1.3e+004     0          
         Persistence Time: 1.25e+003 hr
    
    
    
    
                        

    Click to predict properties on the Chemicalize site






    Advertisement