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Search term: UIOIPHFQPYILSZ (Found by InChIKey (skeleton match))
ChemSpider 2D Image | 1-(2-Methoxyethyl)-2,4,7-trioxo-1,2,3,4,5,6,7,8-octahydropyrido[2,3-d]pyrimidine-5-carboxylic acid | C11H13N3O6

1-(2-Methoxyethyl)-2,4,7-trioxo-1,2,3,4,5,6,7,8-octahydropyrido[2,3-d]pyrimidine-5-carboxylic acid

  • Molecular FormulaC11H13N3O6
  • Average mass283.237 Da
  • Monoisotopic mass283.080444 Da
  • ChemSpider ID21301509

More details:

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

1-(2-Methoxyethyl)-2,4,7-trioxo-1,2,3,4,5,6,7,8-octahydropyrido[2,3-d]pyrimidin-5-carbonsäure [German] [ACD/IUPAC Name]
1-(2-Methoxyethyl)-2,4,7-trioxo-1,2,3,4,5,6,7,8-octahydropyrido[2,3-d]pyrimidine-5-carboxylic acid [ACD/IUPAC Name]
Acide 1-(2-méthoxyéthyl)-2,4,7-trioxo-1,2,3,4,5,6,7,8-octahydropyrido[2,3-d]pyrimidine-5-carboxylique [French] [ACD/IUPAC Name]
Pyrido[2,3-d]pyrimidine-5-carboxylic acid, 1,2,3,4,5,6,7,8-octahydro-1-(2-methoxyethyl)-2,4,7-trioxo- [ACD/Index Name]
pyrido[2,3-d]pyrimidine-5-carboxylic acid, 1,2,5,6,7,8-hexahydro-4-hydroxy-1-(2-methoxyethyl)-2,7-dioxo-
1-(2-Methoxy-ethyl)-2,4,7-trioxo-1,2,3,4,5,6,7,8-octahydro-pyrido[2,3-d]pyrimidine-5-carboxylic acid
1-(2-methoxyethyl)-2,4,7-trioxo-1,3,5,6,8-pentahydro-8-azaquinazoline-5-carbox ylic acid
1-(2-methoxyethyl)-2,4,7-trioxo-1H,2H,3H,4H,5H,6H,7H,8H-pyrido[2,3-d]pyrimidine-5-carboxylic acid
1-(2-methoxyethyl)-2,4,7-trioxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-5-carboxylic acid
1030477-46-3 [RN]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.6±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.619
    Molar Refractivity: 63.2±0.4 cm3
    #H bond acceptors: 9
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: -1.12
    ACD/LogD (pH 5.5): -3.53
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -4.77
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 125 Å2
    Polarizability: 25.1±0.5 10-24cm3
    Surface Tension: 74.9±5.0 dyne/cm
    Molar Volume: 180.3±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) =  -2.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  635.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  275.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.48E-014  (Modified Grain method)
    Subcooled liquid VP: 8.66E-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):  7.123e+004
       log Kow used: -2.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.9372e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Imides-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.744E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5482
   Biowin2 (Non-Linear Model)     :   0.2482
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8750  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0203  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3102
   Biowin6 (MITI Non-Linear Model):   0.0600
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0896
 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):  1.15E-009 Pa (8.66E-012 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.6E+003 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  52.2525 E-12 cm3/molecule-sec
      Half-Life =     0.205 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.456 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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: -2.31 (estimated)

 Volatilization from Water:
    Henry LC:  7.74E-020 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 1.272E+016  hours   (5.302E+014 days)
    Half-Life from Model Lake : 1.388E+017  hours   (5.784E+015 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       3.66e-007       4.91         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

    Click to predict properties on the Chemicalize site


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