ChemSpider 2D Image | 5,7-Diphenyl-7H-pyrrolo[2,3-d]pyrimidin-4-ol | C18H13N3O

5,7-Diphenyl-7H-pyrrolo[2,3-d]pyrimidin-4-ol

  • Molecular FormulaC18H13N3O
  • Average mass287.315 Da
  • Monoisotopic mass287.105865 Da
  • ChemSpider ID1544414

More details:

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

4H-Pyrrolo[2,3-d]pyrimidin-4-one, 1,7-dihydro-5,7-diphenyl- [ACD/Index Name]
5,7-Diphenyl-1,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-on [German] [ACD/IUPAC Name]
5,7-Diphenyl-1,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one [ACD/IUPAC Name]
5,7-Diphényl-1,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one [French] [ACD/IUPAC Name]
5,7-Diphenyl-7H-pyrrolo[2,3-d]pyrimidin-4-ol
7H-pyrrolo[2,3-d]pyrimidin-4-ol, 5,7-diphenyl-
287177-12-2 [RN]
5,7-diphenyl-1H-pyrrolo[2,3-d]pyrimidin-4-one
5,7-diphenylpyrrolo[2,3-d]pyrimidin-4-ol
AC1M1GSY
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02455205 [DBID]
ZINC03866115 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 537.6±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.5±3.0 kJ/mol
    Flash Point: 278.9±32.9 °C
    Index of Refraction: 1.689
    Molar Refractivity: 86.2±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.06
    ACD/LogD (pH 5.5): 3.88
    ACD/BCF (pH 5.5): 527.21
    ACD/KOC (pH 5.5): 3089.70
    ACD/LogD (pH 7.4): 3.88
    ACD/BCF (pH 7.4): 527.55
    ACD/KOC (pH 7.4): 3091.71
    Polar Surface Area: 46 Å2
    Polarizability: 34.2±0.5 10-24cm3
    Surface Tension: 53.1±7.0 dyne/cm
    Molar Volume: 225.8±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) =  2.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  567.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.1E-012  (Modified Grain method)
    Subcooled liquid VP: 5.02E-010 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):  41.19
       log Kow used: 2.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  38.597 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.72E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.927E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.98  (KowWin est)
  Log Kaw used:  -14.153  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.133
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6332
   Biowin2 (Non-Linear Model)     :   0.6502
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4733  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3346  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1975
   Biowin6 (MITI Non-Linear Model):   0.0030
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0156
 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):  6.69E-008 Pa (5.02E-010 mm Hg)
  Log Koa (Koawin est  ): 17.133
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  44.8 
       Octanol/air (Koa) model:  3.33E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 218.0420 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.589 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  3.075E+005
      Log Koc:  5.488 

 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 = 1.597 (BCF = 39.56)
       log Kow used: 2.98 (estimated)

 Volatilization from Water:
    Henry LC:  1.72E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.77E+012  hours   (2.404E+011 days)
    Half-Life from Model Lake : 6.294E+013  hours   (2.623E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               5.52  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.40  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       3.84e-006       1.18         1000       
   Water     12.9            900          1000       
   Soil      86.8            1.8e+003     1000       
   Sediment  0.281           8.1e+003     0          
     Persistence Time: 1.78e+003 hr

    Click to predict properties on the Chemicalize site


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