ChemSpider 2D Image | 2-[4-(Adamantan-1-ylcarbamothioyl)-1-piperazinyl]-8-ethyl-5-oxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylic acid | C25H32N6O3S

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

  • Molecular FormulaC25H32N6O3S
  • Average mass496.625 Da
  • Monoisotopic mass496.225647 Da
  • ChemSpider ID3445130

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

2-[4-(Adamantan-1-ylcarbamothioyl)-1-piperazinyl]-8-ethyl-5-oxo-5,8-dihydropyrido[2,3-d]pyrimidin-6-carbonsäure [German] [ACD/IUPAC Name]
2-[4-(Adamantan-1-ylcarbamothioyl)-1-piperazinyl]-8-ethyl-5-oxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylic acid [ACD/IUPAC Name]
2-[4-(Adamantan-1-ylcarbamothioyl)piperazin-1-yl]-8-ethyl-5-oxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylic acid
Acide 2-[4-(adamantan-1-ylcarbamothioyl)-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-[thioxo(tricyclo[3.3.1.13,7]dec-1-ylamino)methyl]-1-piperazinyl]- [ACD/Index Name]
2-[4-(1-adamantylcarbamothioyl)piperazin-1-yl]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid
2-[4-(Adamantan-1-ylthiocarbamoyl)-piperazin-1-yl]-8-ethyl-5-oxo-5,8-dihydro-pyrido[2,3-d]pyrimidine-6-carboxylic acid
2-{4-[(adamantanylamino)thioxomethyl]piperazinyl}-8-ethyl-5-oxo-8-hydropyridino[2,3-d]pyrimidine-6-carboxylic acid
579444-18-1 [RN]
8-ethyl-5-oxo-2-[4-(tricyclo[3.3.1.13,7]dec-1-ylcarbamothioyl)piperazin-1-ium-1-yl]-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3255/0138351 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 680.9±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 104.9±3.0 kJ/mol
    Flash Point: 365.6±34.3 °C
    Index of Refraction: 1.709
    Molar Refractivity: 133.2±0.4 cm3
    #H bond acceptors: 9
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.53
    ACD/LogD (pH 5.5): 0.49
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 3.93
    ACD/LogD (pH 7.4): -0.01
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.27
    Polar Surface Area: 134 Å2
    Polarizability: 52.8±0.5 10-24cm3
    Surface Tension: 86.3±5.0 dyne/cm
    Molar Volume: 341.3±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) =  3.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  659.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  286.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.54E-015  (Modified Grain method)
    Subcooled liquid VP: 2.04E-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):  4.466
       log Kow used: 3.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.37042 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 :   1.58E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.717E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.07  (KowWin est)
  Log Kaw used:  -17.190  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.260
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2063
   Biowin2 (Non-Linear Model)     :   0.0007
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6679  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9706  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1430
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.7252
 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):  2.72E-010 Pa (2.04E-012 mm Hg)
  Log Koa (Koawin est  ): 20.260
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.1E+004 
       Octanol/air (Koa) model:  4.47E+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 = 206.8884 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.620 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    :  147.1
      Log Koc:  2.168 

 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: 3.07 (estimated)

 Volatilization from Water:
    Henry LC:  1.58E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.258E+015  hours   (3.441E+014 days)
    Half-Life from Model Lake : 9.009E+016  hours   (3.754E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               6.33  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.20  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       2.93e-007       1.23         1000       
   Water     6.42            4.32e+003    1000       
   Soil      93.4            8.64e+003    1000       
   Sediment  0.216           3.89e+004    0          
     Persistence Time: 6.69e+003 hr

    Click to predict properties on the Chemicalize site


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