ChemSpider 2D Image | 8-Ethyl-2-(3-hydroxy-1-pyrrolidinyl)-5-oxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylic acid | C14H16N4O4

8-Ethyl-2-(3-hydroxy-1-pyrrolidinyl)-5-oxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylic acid

  • Molecular FormulaC14H16N4O4
  • Average mass304.301 Da
  • Monoisotopic mass304.117157 Da
  • ChemSpider ID140833

More details:

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

34014-01-2 [RN]
8-Ethyl-2-(3-hydroxy-1-pyrrolidinyl)-5-oxo-5,8-dihydropyrido[2,3-d]pyrimidin-6-carbonsäure [German] [ACD/IUPAC Name]
8-Ethyl-2-(3-hydroxy-1-pyrrolidinyl)-5-oxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylic acid [ACD/IUPAC Name]
8-Ethyl-5,8-dihydro-2-(3-hydroxy-1-pyrrolidinyl)-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid
Acide 8-éthyl-2-(3-hydroxy-1-pyrrolidinyl)-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-2-(3-hydroxy-1-pyrrolidinyl)-5-oxo- [ACD/Index Name]
38658-94-5 [RN]
8-ETHYL-2-(3-HYDROXYPYRROLIDIN-1-YL)-5-OXO-5,8-DIHYDROPYRIDO[2,3-D]PYRIMIDINE-6-CARBOXYLIC ACID
8-Ethyl-5,8-dihydro-2-(3-hydroxy-1-pyrrolidinyl)-5-oxopyrido(2,3-d)pyrimidine-6-carboxylic acid
Pyrido(2,3-d)pyrimidine-6-carboxylic acid, 5,8-dihydro-8-ethyl-2-(3-hydroxy-1-pyrrolidinyl)-5-oxo-
More...

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

AT 616 [DBID]
BRN 0700176 [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: 556.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 88.2±3.0 kJ/mol
Flash Point: 290.6±32.9 °C
Index of Refraction: 1.663
Molar Refractivity: 75.1±0.3 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.71
ACD/LogD (pH 5.5): -2.59
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.85
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 107 Å2
Polarizability: 29.8±0.5 10-24cm3
Surface Tension: 82.6±3.0 dyne/cm
Molar Volume: 202.9±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) =  -0.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  494.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.9E-012  (Modified Grain method)
    Subcooled liquid VP: 2.69E-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):  3.141e+004
       log Kow used: -0.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.6742e+005 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 :   3.08E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.697E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.04  (KowWin est)
  Log Kaw used:  -16.900  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.860
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4304
   Biowin2 (Non-Linear Model)     :   0.0115
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5192  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3255  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2331
   Biowin6 (MITI Non-Linear Model):   0.0221
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9291
 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):  3.59E-008 Pa (2.69E-010 mm Hg)
  Log Koa (Koawin est  ): 16.860
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  83.6 
       Octanol/air (Koa) model:  1.78E+004 
   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 =  37.1381 E-12 cm3/molecule-sec
      Half-Life =     0.288 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.456 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: -0.04 (estimated)

 Volatilization from Water:
    Henry LC:  3.08E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.316E+015  hours   (1.382E+014 days)
    Half-Life from Model Lake : 3.618E+016  hours   (1.507E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.96e-008       6.62         1000       
   Water     45.8            900          1000       
   Soil      54.1            1.8e+003     1000       
   Sediment  0.0888          8.1e+003     0          
     Persistence Time: 981 hr

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