ChemSpider 2D Image | 5-Anilino-8-methyl-1,3-diphenylpyrido[2,3-d]pyrimidine-2,4,7(1H,3H,8H)-trione | C26H20N4O3

5-Anilino-8-methyl-1,3-diphenylpyrido[2,3-d]pyrimidine-2,4,7(1H,3H,8H)-trione

  • Molecular FormulaC26H20N4O3
  • Average mass436.462 Da
  • Monoisotopic mass436.153534 Da
  • ChemSpider ID2065706

More details:

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

5-anilino-8-methyl-1,3-diphenyl-1,2,3,4,7,8-hexahydropyrido[2,3-d]pyrimidine-2,4,7-trione
5-Anilino-8-methyl-1,3-diphenylpyrido[2,3-d]pyrimidin-2,4,7(1H,3H,8H)-trion [German] [ACD/IUPAC Name]
5-Anilino-8-methyl-1,3-diphenylpyrido[2,3-d]pyrimidine-2,4,7(1H,3H,8H)-trione [ACD/IUPAC Name]
5-Anilino-8-méthyl-1,3-diphénylpyrido[2,3-d]pyrimidine-2,4,7(1H,3H,8H)-trione [French] [ACD/IUPAC Name]
Pyrido[2,3-d]pyrimidine-2,4,7(1H,3H,8H)-trione, 8-methyl-1,3-diphenyl-5-(phenylamino)- [ACD/Index Name]
177082-62-1 [RN]
7-ANILINO-10-METHYL-2,4-DIPHENYL-2,4,10-TRIAZABICYCLO[4.4.0]DECA-7,11-DIENE-3,5,9-TRIONE

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

Maybridge4_000402 [DBID]
ZINC01042006 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 569.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.4±3.0 kJ/mol
Flash Point: 298.1±32.9 °C
Index of Refraction: 1.745
Molar Refractivity: 123.9±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.21
ACD/LogD (pH 5.5): 2.42
ACD/BCF (pH 5.5): 40.40
ACD/KOC (pH 5.5): 491.48
ACD/LogD (pH 7.4): 2.42
ACD/BCF (pH 7.4): 40.40
ACD/KOC (pH 7.4): 491.48
Polar Surface Area: 73 Å2
Polarizability: 49.1±0.5 10-24cm3
Surface Tension: 74.9±5.0 dyne/cm
Molar Volume: 305.8±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) =  1.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  698.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  305.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.29E-016  (Modified Grain method)
    Subcooled liquid VP: 1.78E-013 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):  83.81
       log Kow used: 1.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.05889 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.840E-019 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)         :   0.9004
   Biowin2 (Non-Linear Model)     :   0.9522
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1115  (months      )
   Biowin4 (Primary Survey Model) :   3.3297  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4876
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9396
 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):  2.37E-011 Pa (1.78E-013 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.26E+005 
       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 =  90.5897 E-12 cm3/molecule-sec
      Half-Life =     0.118 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.417 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.810000 E-17 cm3/molecule-sec
      Half-Life =     1.415 Days (at 7E11 mol/cm3)
      Half-Life =     33.956 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    :  1.866E+005
      Log Koc:  5.271 

 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 = 0.504 (BCF = 3.19)
       log Kow used: 1.56 (estimated)

 Volatilization from Water:
    Henry LC:  8.84E-019 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 1.384E+015  hours   (5.766E+013 days)
    Half-Life from Model Lake :  1.51E+016  hours   (6.29E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  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       9.24e-005       2.62         1000       
   Water     33.3            1.44e+003    1000       
   Soil      66.6            2.88e+003    1000       
   Sediment  0.0886          1.3e+004     0          
     Persistence Time: 1.53e+003 hr

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