ChemSpider 2D Image | Pipemidic acid | C14H17N5O3

Pipemidic acid

  • Molecular FormulaC14H17N5O3
  • Average mass303.316 Da
  • Monoisotopic mass303.133148 Da
  • ChemSpider ID4665

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

257-530-2 [EINECS]
3694
51940-44-4 [RN]
72571-82-5 [RN]
8-Ethyl-5,8-dihydro-5-oxo-2-(1-piperazinyl)pyrido[2,3-d]pyrimidine-6-carboxylic Acid
8-Ethyl-5-oxo-2-(1-piperazinyl)-5,8-dihydropyrido[2,3-d]pyrimidin-6-carbonsäure [German] [ACD/IUPAC Name]
8-Ethyl-5-oxo-2-(1-piperazinyl)-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylic acid [ACD/IUPAC Name]
8-ethyl-5-oxo-2-(piperazin-1-yl)-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylic acid
8-ethyl-5-oxo-2-piperazin-1-yl-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylic acid
Acide 8-éthyl-5-oxo-2-(1-pipérazinyl)-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylique [French] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3830/0162685 [DBID]
AIDS097070 [DBID]
AIDS-097070 [DBID]
BRN 0626575 [DBID]
DivK1c_000651 [DBID]
KBio1_000651 [DBID]
KBio2_001867 [DBID]
KBio2_004435 [DBID]
KBio2_007003 [DBID]
KBio3_002573 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 534.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.4±3.0 kJ/mol
Flash Point: 277.3±32.9 °C
Index of Refraction: 1.617
Molar Refractivity: 76.9±0.3 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.16
ACD/LogD (pH 5.5): -4.25
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.61
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 99 Å2
Polarizability: 30.5±0.5 10-24cm3
Surface Tension: 65.5±3.0 dyne/cm
Molar Volume: 219.7±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) =  -1.70
    Log Kow (Exper. database match) =  -2.15
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  566.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  316.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.79E-012  (Modified Grain method)
    MP  (exp database):  253-255 deg C
    Subcooled liquid VP: 5.46E-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):  1e+006
       log Kow used: -2.15 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  322 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.9786e+005 mg/L
    Wat Sol (Exper. database match) =  322.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines-acid
       Vinyl/Allyl Ketones-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.43E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.144E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.15  (exp database)
  Log Kaw used:  -16.233  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.083
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4260
   Biowin2 (Non-Linear Model)     :   0.0116
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3858  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2407  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1154
   Biowin6 (MITI Non-Linear Model):   0.0092
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0440
 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):  7.28E-008 Pa (5.46E-010 mm Hg)
  Log Koa (Koawin est  ): 14.083
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  41.2 
       Octanol/air (Koa) model:  29.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 121.5798 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.056 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    :  10
      Log Koc:  1.000 

 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: -2.15 (expkow database)

 Volatilization from Water:
    Henry LC:  1.43E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.131E+014  hours   (2.971E+013 days)
    Half-Life from Model Lake : 7.779E+015  hours   (3.241E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       1.32e-008       2.08         1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr




                    

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