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

2-Amino-6-hydroxy-5-(1-naphthyl)-1,5-dihydro-4H-indeno[2',1':5,6]pyrido[2,3-d]pyrimidin-4-one

  • Molecular FormulaC24H16N4O2
  • Average mass392.409 Da
  • Monoisotopic mass392.127319 Da
  • ChemSpider ID21352297

More details:

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

2-Amino-6-hydroxy-5-(1-naphthyl)-1,5-dihydro-4H-indeno[2',1':5,6]pyrido[2,3-d]pyrimidin-4-on [German] [ACD/IUPAC Name]
2-Amino-6-hydroxy-5-(1-naphthyl)-1,5-dihydro-4H-indeno[2',1':5,6]pyrido[2,3-d]pyrimidin-4-one [ACD/IUPAC Name]
2-Amino-6-hydroxy-5-(1-naphthyl)-3,5-dihydro-4H-indeno[2',1':5,6]pyrido[2,3-d]pyrimidin-4-one
2-Amino-6-hydroxy-5-(1-naphtyl)-1,5-dihydro-4H-indéno[2',1':5,6]pyrido[2,3-d]pyrimidin-4-one [French] [ACD/IUPAC Name]
4H-Indeno[2',1':5,6]pyrido[2,3-d]pyrimidin-4-one, 2-amino-3,5-dihydro-6-hydroxy-5-(1-naphthalenyl)- [ACD/Index Name]
2-amino-6-hydroxy-5-(naphthalen-1-yl)-3,5-dihydro-4H-indeno[2',1':5,6]pyrido[2,3-d]pyrimidin-4-one
2-Amino-6-hydroxy-5-naphthalen-1-yl-3,5-dihydro-indeno[2',1':5,6]pyrido[2,3-d]pyrimidin-4-one
6-hydroxy-2-imino-5-(naphthalen-1-yl)-2,3-dihydro-1H-indeno[2',1':5,6]pyrido[2,3-d]pyrimidin-4(5H)-one

    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: 1.825
    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: 4.32
    ACD/LogD (pH 5.5): 2.04
    ACD/BCF (pH 5.5): 7.72
    ACD/KOC (pH 5.5): 46.31
    ACD/LogD (pH 7.4): 2.98
    ACD/BCF (pH 7.4): 66.72
    ACD/KOC (pH 7.4): 400.00
    Polar Surface Area: 100 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) =  5.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  742.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  325.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.58E-021  (Modified Grain method)
    Subcooled liquid VP: 3.96E-018 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):  0.06565
       log Kow used: 5.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.020768 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.243E-020 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)         :   0.9843
   Biowin2 (Non-Linear Model)     :   0.8609
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3629  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5479  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0869
   Biowin6 (MITI Non-Linear Model):   0.0048
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7301
 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):  5.28E-016 Pa (3.96E-018 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.68E+009 
       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 = 199.4900 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.643 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   163.799988 E-17 cm3/molecule-sec
      Half-Life =     0.007 Days (at 7E11 mol/cm3)
      Half-Life =     10.075 Min
   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    :  3.289E+005
      Log Koc:  5.517 

 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 = 3.552 (BCF = 3563)
       log Kow used: 5.52 (estimated)

 Volatilization from Water:
    Henry LC:  1.24E-020 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 9.333E+016  hours   (3.889E+015 days)
    Half-Life from Model Lake : 1.018E+018  hours   (4.242E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              88.53  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    87.78  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       0.00338         0.149        1000       
   Water     6.94            900          1000       
   Soil      47              1.8e+003     1000       
   Sediment  46.1            8.1e+003     0          
     Persistence Time: 1.96e+003 hr

    Click to predict properties on the Chemicalize site


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