ChemSpider 2D Image | 4-Amino-7-oxo-8-pentofuranosyl-7,8-dihydropyrido[2,3-d]pyrimidine-5-carboxamide | C13H15N5O6

4-Amino-7-oxo-8-pentofuranosyl-7,8-dihydropyrido[2,3-d]pyrimidine-5-carboxamide

  • Molecular FormulaC13H15N5O6
  • Average mass337.288 Da
  • Monoisotopic mass337.102234 Da
  • ChemSpider ID286609

More details:

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

4-Amino-7-oxo-8-pentofuranosyl-7,8-dihydropyrido[2,3-d]pyrimidin-5-carboxamid [German] [ACD/IUPAC Name]
4-Amino-7-oxo-8-pentofuranosyl-7,8-dihydropyrido[2,3-d]pyrimidine-5-carboxamide [ACD/IUPAC Name]
4-Amino-7-oxo-8-pentofuranosyl-7,8-dihydropyrido[2,3-d]pyrimidine-5-carboxamide [French] [ACD/IUPAC Name]
Pyrido[2,3-d]pyrimidine-5-carboxamide, 4-amino-7,8-dihydro-7-oxo-8-pentofuranosyl- [ACD/Index Name]
4-amino-8-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-oxopyrido[2,3-d]pyrimidine-5-carboxamide
61140-07-6 [RN]

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

NSC285240 [DBID]

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

Density: 1.8±0.1 g/cm3
Boiling Point: 789.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 120.4±3.0 kJ/mol
Flash Point: 431.0±32.9 °C
Index of Refraction: 1.764
Molar Refractivity: 77.8±0.3 cm3
#H bond acceptors: 11
#H bond donors: 7
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 2
ACD/LogP: -2.95
ACD/LogD (pH 5.5): -2.56
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.56
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 185 Å2
Polarizability: 30.8±0.5 10-24cm3
Surface Tension: 130.4±3.0 dyne/cm
Molar Volume: 188.2±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) =  -2.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  654.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  284.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.6E-019  (Modified Grain method)
    Subcooled liquid VP: 1.2E-016 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):  6.696e+004
       log Kow used: -2.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.83E-028  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.060E-024 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.65  (KowWin est)
  Log Kaw used:  -25.623  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.973
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9023
   Biowin2 (Non-Linear Model)     :   0.8346
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6817  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0422  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4027
   Biowin6 (MITI Non-Linear Model):   0.0241
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4216
 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):  1.6E-014 Pa (1.2E-016 mm Hg)
  Log Koa (Koawin est  ): 22.973
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.87E+008 
       Octanol/air (Koa) model:  2.31E+010 
   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 =  80.0732 E-12 cm3/molecule-sec
      Half-Life =     0.134 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.603 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 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    :  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: -2.65 (estimated)

 Volatilization from Water:
    Henry LC:  5.83E-028 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.844E+024  hours   (7.685E+022 days)
    Half-Life from Model Lake : 2.012E+025  hours   (8.383E+023 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       1.24e-010       2.58         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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