ChemSpider 2D Image | 2-Amino-5-(1-naphthyl)-5,11-dihydro-1H-indeno[2',1':5,6]pyrido[2,3-d]pyrimidine-4,6-dione | C24H16N4O2

2-Amino-5-(1-naphthyl)-5,11-dihydro-1H-indeno[2',1':5,6]pyrido[2,3-d]pyrimidine-4,6-dione

  • Molecular FormulaC24H16N4O2
  • Average mass392.409 Da
  • Monoisotopic mass392.127319 Da
  • ChemSpider ID4071452

More details:

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

1H-Indeno[2',1':5,6]pyrido[2,3-d]pyrimidine-4,6-dione, 2-amino-5,11-dihydro-5-(1-naphthalenyl)- [ACD/Index Name]
2-Amino-5-(1-naphthyl)-5,11-dihydro-1H-indeno[2',1':5,6]pyrido[2,3-d]pyrimidin-4,6-dion [German] [ACD/IUPAC Name]
2-Amino-5-(1-naphthyl)-5,11-dihydro-1H-indeno[2',1':5,6]pyrido[2,3-d]pyrimidine-4,6-dione [ACD/IUPAC Name]
2-Amino-5-(1-naphthyl)-5,11-dihydro-3H-indeno[2',1':5,6]pyrido[2,3-d]pyrimidine-4,6-dione
2-Amino-5-(1-naphtyl)-5,11-dihydro-1H-indéno[2',1':5,6]pyrido[2,3-d]pyrimidine-4,6-dione [French] [ACD/IUPAC Name]
3H-indeno[2',1':5,6]pyrido[2,3-d]pyrimidine-4,6-dione, 2-amino-5,11-dihydro-5-(1-naphthalenyl)-
2-Amino-5-(4-hydroxy-3-methoxy-phenyl)-5,11-dihydro-3H-indeno[2',1':5,6]pyrido[2,3-d]pyrimidine-4,6-dione
2-amino-5-(naphthalen-1-yl)-5,11-dihydro-3H-indeno[2',1':5,6]pyrido[2,3-d]pyrimidine-4,6-dione
2-Amino-5-naphthalen-1-yl-5,11-dihydro-3H-indeno[2',1':5,6]pyrido[2,3-d]pyrimidine-4,6-dione
2-amino-5-naphthyl-3,5,11-trihydroindeno[3,2-b]pyrimidino[5,4-e]pyridine-4,6-dione
More...

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

BAS 10258592 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 695.1±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 101.8±3.0 kJ/mol
    Flash Point: 374.2±34.3 °C
    Index of Refraction: 1.825
    Molar Refractivity: 110.6±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 4
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 3.09
    ACD/LogD (pH 5.5): 3.54
    ACD/BCF (pH 5.5): 285.36
    ACD/KOC (pH 5.5): 1971.49
    ACD/LogD (pH 7.4): 3.55
    ACD/BCF (pH 7.4): 295.54
    ACD/KOC (pH 7.4): 2041.80
    Polar Surface Area: 97 Å2
    Polarizability: 43.9±0.5 10-24cm3
    Surface Tension: 69.2±7.0 dyne/cm
    Molar Volume: 253.1±7.0 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) =  2.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  712.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  311.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.56E-017  (Modified Grain method)
    Subcooled liquid VP: 7.59E-014 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):  42.42
       log Kow used: 2.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  714.26 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.74E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.550E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.23  (KowWin est)
  Log Kaw used:  -19.148  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.378
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7761
   Biowin2 (Non-Linear Model)     :   0.2092
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2591  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2341  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2236
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5096
 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):  1.01E-011 Pa (7.59E-014 mm Hg)
  Log Koa (Koawin est  ): 21.378
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.96E+005 
       Octanol/air (Koa) model:  5.86E+008 
   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 = 238.8164 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.537 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    14.787499 E-17 cm3/molecule-sec
      Half-Life =     0.077 Days (at 7E11 mol/cm3)
      Half-Life =      1.860 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    :  2.275E+006
      Log Koc:  6.357 

 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 = 0.178 (BCF = 1.506)
       log Kow used: 2.23 (estimated)

 Volatilization from Water:
    Henry LC:  1.74E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.666E+017  hours   (2.777E+016 days)
    Half-Life from Model Lake : 7.272E+018  hours   (3.03E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               2.52  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.42  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       4.43e-007       0.681        1000       
   Water     19.3            900          1000       
   Soil      80.6            1.8e+003     1000       
   Sediment  0.101           8.1e+003     0          
     Persistence Time: 1.53e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement