ChemSpider 2D Image | MFCD09463160 | C9H9N3O2

MFCD09463160

  • Molecular FormulaC9H9N3O2
  • Average mass191.187 Da
  • Monoisotopic mass191.069473 Da
  • ChemSpider ID9334918

More details:

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

1,7-Dimethylpyrido[2,3-d]pyrimidin-2,4(1H,3H)-dion [German] [ACD/IUPAC Name]
1,7-Dimethylpyrido[2,3-d]pyrimidine-2,4(1H,3H)-dione [ACD/IUPAC Name]
1,7-Diméthylpyrido[2,3-d]pyrimidine-2,4(1H,3H)-dione [French] [ACD/IUPAC Name]
MFCD09463160
Pyrido[2,3-d]pyrimidine-2,4(1H,3H)-dione, 1,7-dimethyl- [ACD/Index Name]
1,7-Dimethyl-1H-pyrido[2,3-d]pyrimidine-2,4-dione
1,7-dimethylpyrido[2,3-d]pyrimidine-2,4-dione
479579-08-3 [RN]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.581
    Molar Refractivity: 48.6±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: -0.34
    ACD/LogD (pH 5.5): 0.36
    ACD/BCF (pH 5.5): 1.11
    ACD/KOC (pH 5.5): 37.40
    ACD/LogD (pH 7.4): 0.36
    ACD/BCF (pH 7.4): 1.10
    ACD/KOC (pH 7.4): 37.35
    Polar Surface Area: 62 Å2
    Polarizability: 19.3±0.5 10-24cm3
    Surface Tension: 51.8±3.0 dyne/cm
    Molar Volume: 145.8±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) =  1.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  452.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.12E-009  (Modified Grain method)
    Subcooled liquid VP: 4.37E-007 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):  3524
       log Kow used: 1.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  34355 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.58E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.797E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.33  (KowWin est)
  Log Kaw used:  -10.190  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.520
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5566
   Biowin2 (Non-Linear Model)     :   0.3171
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4876  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4846  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1682
   Biowin6 (MITI Non-Linear Model):   0.0528
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8349
 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):  5.83E-005 Pa (4.37E-007 mm Hg)
  Log Koa (Koawin est  ): 11.520
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0515 
       Octanol/air (Koa) model:  0.0813 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.65 
       Mackay model           :  0.805 
       Octanol/air (Koa) model:  0.867 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.3007 E-12 cm3/molecule-sec
      Half-Life =     1.465 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.581 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.727 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  12.74
      Log Koc:  1.105 

 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 = 0.327 (BCF = 2.121)
       log Kow used: 1.33 (estimated)

 Volatilization from Water:
    Henry LC:  1.58E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.124E+008  hours   (2.135E+007 days)
    Half-Life from Model Lake :  5.59E+009  hours   (2.329E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       6.81e-005       35.2         1000       
   Water     36              900          1000       
   Soil      63.9            1.8e+003     1000       
   Sediment  0.0838          8.1e+003     0          
     Persistence Time: 1.13e+003 hr

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