ChemSpider 2D Image | MFCD00230206 | C17H19N5O4

MFCD00230206

  • Molecular FormulaC17H19N5O4
  • Average mass357.364 Da
  • Monoisotopic mass357.143707 Da
  • ChemSpider ID2108292

More details:

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

77351-01-0 [RN]
9-(4-Ethoxyphenyl)-7-hydroxy-1-methyl-6,7,8,9-tetrahydropyrimido[2,1-f]purin-2,4(1H,3H)-dion [German] [ACD/IUPAC Name]
9-(4-Ethoxyphenyl)-7-hydroxy-1-methyl-6,7,8,9-tetrahydropyrimido[2,1-f]purine-2,4(1H,3H)-dione [ACD/IUPAC Name]
9-(4-Éthoxyphényl)-7-hydroxy-1-méthyl-6,7,8,9-tétrahydropyrimido[2,1-f]purine-2,4(1H,3H)-dione [French] [ACD/IUPAC Name]
MFCD00230206
Pyrimido[2,1-f]purine-2,4(1H,3H)-dione, 9-(4-ethoxyphenyl)-6,7,8,9-tetrahydro-7-hydroxy-1-methyl- [ACD/Index Name]
8-(4-ETHOXY-PH)-6-HO-1-ME-5,6,7,8-4H-1H-1,3,4B,8,9-PENTAAZA-FLUORENE-2,4-DIONE
9-(4-ethoxyphenyl)-7-hydroxy-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione

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

BAS 00286853 [DBID]
EU-0004093 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.732
    Molar Refractivity: 92.2±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.42
    ACD/LogD (pH 5.5): 1.05
    ACD/BCF (pH 5.5): 3.69
    ACD/KOC (pH 5.5): 88.33
    ACD/LogD (pH 7.4): 1.05
    ACD/BCF (pH 7.4): 3.73
    ACD/KOC (pH 7.4): 89.28
    Polar Surface Area: 100 Å2
    Polarizability: 36.6±0.5 10-24cm3
    Surface Tension: 65.0±7.0 dyne/cm
    Molar Volume: 230.5±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) =  1.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  682.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  297.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.16E-019  (Modified Grain method)
    Subcooled liquid VP: 3.48E-016 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):  174.6
       log Kow used: 1.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2165.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.09E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.510E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.76  (KowWin est)
  Log Kaw used:  -17.351  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.111
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6628
   Biowin2 (Non-Linear Model)     :   0.2844
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2565  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2507  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0555
   Biowin6 (MITI Non-Linear Model):   0.0066
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6434
 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):  4.64E-014 Pa (3.48E-016 mm Hg)
  Log Koa (Koawin est  ): 19.111
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.47E+007 
       Octanol/air (Koa) model:  3.17E+006 
   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 = 192.7474 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.666 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  10
      Log Koc:  1.000 

 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 = 0.657 (BCF = 4.543)
       log Kow used: 1.76 (estimated)

 Volatilization from Water:
    Henry LC:  1.09E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.015E+016  hours   (4.231E+014 days)
    Half-Life from Model Lake : 1.108E+017  hours   (4.616E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.08  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.98  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       0.006           1.33         1000       
   Water     28.2            900          1000       
   Soil      71.7            1.8e+003     1000       
   Sediment  0.0855          8.1e+003     0          
     Persistence Time: 1.24e+003 hr

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