ChemSpider 2D Image | 1H-pyrazolo[4',3':5,6]pyrido[2,3-d]pyrimidine-5,7(6H,8H)-dione, 4-(acetyloxy)-3,6,8-trimethyl- | C13H13N5O4

1H-pyrazolo[4',3':5,6]pyrido[2,3-d]pyrimidine-5,7(6H,8H)-dione, 4-(acetyloxy)-3,6,8-trimethyl-

  • Molecular FormulaC13H13N5O4
  • Average mass303.273 Da
  • Monoisotopic mass303.096741 Da
  • ChemSpider ID622933

More details:






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

1H-pyrazolo[4',3':5,6]pyrido[2,3-d]pyrimidine-5,7(6H,8H)-dione, 4-(acetyloxy)-3,6,8-trimethyl-
2H-Pyrazolo[4',3':5,6]pyrido[2,3-d]pyrimidine-5,7(6H,8H)-dione, 4-(acetyloxy)-3,6,8-trimethyl- [ACD/Index Name]
3,6,8-Trimethyl-5,7-dioxo-5,6,7,8-tetrahydro-2H-pyrazolo[4',3':5,6]pyrido[2,3-d]pyrimidin-4-yl acetate [ACD/IUPAC Name]
3,6,8-Trimethyl-5,7-dioxo-5,6,7,8-tetrahydro-2H-pyrazolo[4',3':5,6]pyrido[2,3-d]pyrimidin-4-yl-acetat [German] [ACD/IUPAC Name]
Acétate de 3,6,8-triméthyl-5,7-dioxo-5,6,7,8-tétrahydro-2H-pyrazolo[4',3':5,6]pyrido[2,3-d]pyrimidin-4-yle [French] [ACD/IUPAC Name]
3,6,8-trimethyl-5,7-dioxo-5,6,7,8-tetrahydro-1H-pyrazolo[4',3':5,6]pyrido[2,3-d]pyrimidin-4-yl acetate
3,6,8-trimethyl-5,7-dioxo-6,8-dihydropyrazolo[4,5-e]pyrimidino[4,5-b]pyridin-4-yl acetate
Acetic acid (3,6,8-trimethyl-5,7-dioxo-5,6,7,8-tetrahydro-1H-1,2,6,8,9-pentaazacyclopenta[b]naphthalen-4-yl) ester

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

A3267/0138926 [DBID]
ChemDiv2_002646 [DBID]
ZINC00108505 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.659
Molar Refractivity: 75.3±0.3 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.33
ACD/LogD (pH 5.5): 1.05
ACD/BCF (pH 5.5): 3.67
ACD/KOC (pH 5.5): 88.31
ACD/LogD (pH 7.4): 1.03
ACD/BCF (pH 7.4): 3.51
ACD/KOC (pH 7.4): 84.35
Polar Surface Area: 108 Å2
Polarizability: 29.8±0.5 10-24cm3
Surface Tension: 72.2±3.0 dyne/cm
Molar Volume: 204.2±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) =  0.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  557.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.45E-012  (Modified Grain method)
    Subcooled liquid VP: 9.27E-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):  4024
       log Kow used: 0.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  40091 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.80E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.413E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.54  (KowWin est)
  Log Kaw used:  -15.941  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.481
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8320
   Biowin2 (Non-Linear Model)     :   0.9664
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5943  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5706  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1963
   Biowin6 (MITI Non-Linear Model):   0.0317
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3974
 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):  1.24E-007 Pa (9.27E-010 mm Hg)
  Log Koa (Koawin est  ): 16.481
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  24.3 
       Octanol/air (Koa) model:  7.43E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  65.7084 E-12 cm3/molecule-sec
      Half-Life =     0.163 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.953 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  29.41
      Log Koc:  1.469 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.306E+000  L/mol-sec
  Kb Half-Life at pH 8:       6.143  days   
  Kb Half-Life at pH 7:      61.430  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.54 (estimated)

 Volatilization from Water:
    Henry LC:  2.8E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.641E+014  hours   (1.517E+013 days)
    Half-Life from Model Lake : 3.973E+015  hours   (1.655E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       5.82e-008       3.91         1000       
   Water     44.2            900          1000       
   Soil      55.7            1.8e+003     1000       
   Sediment  0.0878          8.1e+003     0          
     Persistence Time: 1e+003 hr




                    

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