ChemSpider 2D Image | 7-(Trifluoromethyl)pyrido[2,3-d]pyrimidine-2,4(1H,3H)-dione | C8H4F3N3O2

7-(Trifluoromethyl)pyrido[2,3-d]pyrimidine-2,4(1H,3H)-dione

  • Molecular FormulaC8H4F3N3O2
  • Average mass231.132 Da
  • Monoisotopic mass231.025558 Da
  • ChemSpider ID10596117

More details:

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

7-(Trifluormethyl)pyrido[2,3-d]pyrimidin-2,4(1H,3H)-dion [German] [ACD/IUPAC Name]
7-(Trifluoromethyl)pyrido[2,3-d]pyrimidine-2,4(1H,3H)-dione [ACD/IUPAC Name]
7-(Trifluorométhyl)pyrido[2,3-d]pyrimidine-2,4(1H,3H)-dione [French] [ACD/IUPAC Name]
Pyrido[2,3-d]pyrimidine-2,4(1H,3H)-dione, 7-(trifluoromethyl)- [ACD/Index Name]
7-(trifluoromethyl)-1H,2H,3H,4H-pyrido[2,3-d]pyrimidine-2,4-dione
7-(trifluoromethyl)pyrido[2,3-d]pyrimidine-2,4-diol
7-(Trifluoromethyl)pyrido-[2,3-d]pyrimidine-2,4-diol
779352-04-4 [RN]
7-Trifluoromethyl-pyrido[2,3-d]pyrimidine-2,4-diol
MFCD09971445 [MDL number]
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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: 1.504
Molar Refractivity: 43.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.95
ACD/LogD (pH 5.5): 0.88
ACD/BCF (pH 5.5): 2.74
ACD/KOC (pH 5.5): 71.66
ACD/LogD (pH 7.4): 0.86
ACD/BCF (pH 7.4): 2.64
ACD/KOC (pH 7.4): 68.95
Polar Surface Area: 71 Å2
Polarizability: 17.4±0.5 10-24cm3
Surface Tension: 42.0±3.0 dyne/cm
Molar Volume: 148.1±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) =  1.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  433.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.98E-008  (Modified Grain method)
    Subcooled liquid VP: 1.27E-006 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):  2825
       log Kow used: 1.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5436.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.09E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.208E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.20  (KowWin est)
  Log Kaw used:  -10.604  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.804
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0375
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9613  (months      )
   Biowin4 (Primary Survey Model) :   3.2211  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0596
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2863
 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):  0.000169 Pa (1.27E-006 mm Hg)
  Log Koa (Koawin est  ): 11.804
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0177 
       Octanol/air (Koa) model:  0.156 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.39 
       Mackay model           :  0.586 
       Octanol/air (Koa) model:  0.926 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.1167 E-12 cm3/molecule-sec
      Half-Life =     9.579 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =   114.943 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.488 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  44.28
      Log Koc:  1.646 

 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 = 0.225 (BCF = 1.68)
       log Kow used: 1.20 (estimated)

 Volatilization from Water:
    Henry LC:  6.09E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.462E+009  hours   (6.09E+007 days)
    Half-Life from Model Lake : 1.594E+010  hours   (6.644E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       1.14e-005       230          1000       
   Water     40.4            1.44e+003    1000       
   Soil      59.5            2.88e+003    1000       
   Sediment  0.0911          1.3e+004     0          
     Persistence Time: 1.35e+003 hr

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