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ChemSpider 2D Image | 7H-pyrrolo[2,3-d]pyrimidin-4-ol, 7-[(4-methoxyphenyl)methyl]-5,6-diphenyl- | C26H21N3O2

7H-pyrrolo[2,3-d]pyrimidin-4-ol, 7-[(4-methoxyphenyl)methyl]-5,6-diphenyl-

  • Molecular FormulaC26H21N3O2
  • Average mass407.464 Da
  • Monoisotopic mass407.163391 Da
  • ChemSpider ID901222

More details:






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

4H-Pyrrolo[2,3-d]pyrimidin-4-one, 1,7-dihydro-7-[(4-methoxyphenyl)methyl]-5,6-diphenyl- [ACD/Index Name]
7-(4-Methoxybenzyl)-5,6-diphenyl-1,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-on [German] [ACD/IUPAC Name]
7-(4-Methoxybenzyl)-5,6-diphenyl-1,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one [ACD/IUPAC Name]
7-(4-Méthoxybenzyl)-5,6-diphényl-1,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one [French] [ACD/IUPAC Name]
7H-pyrrolo[2,3-d]pyrimidin-4-ol, 7-[(4-methoxyphenyl)methyl]-5,6-diphenyl-
524002-64-0 [RN]
7-(4-methoxybenzyl)-5,6-diphenyl-7H-pyrrolo[2,3-d]pyrimidin-4-ol
7-(4-Methoxy-benzyl)-5,6-diphenyl-7H-pyrrolo[2,3-d]pyrimidin-4-ol
7-[(4-methoxyphenyl)methyl]-5,6-diphenyl-1H-pyrrolo[2,3-d]pyrimidin-4-one
7-[(4-methoxyphenyl)methyl]-5,6-diphenylpyrrolo[2,3-d]pyrimidin-4-ol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3193/0135318 [DBID]
AE-848/42025413 [DBID]
EU-0014903 [DBID]
ZINC00729467 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 610.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 90.7±3.0 kJ/mol
Flash Point: 323.1±34.3 °C
Index of Refraction: 1.656
Molar Refractivity: 121.7±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.07
ACD/LogD (pH 5.5): 5.00
ACD/BCF (pH 5.5): 3692.50
ACD/KOC (pH 5.5): 12444.31
ACD/LogD (pH 7.4): 5.00
ACD/BCF (pH 7.4): 3695.78
ACD/KOC (pH 7.4): 12455.38
Polar Surface Area: 56 Å2
Polarizability: 48.3±0.5 10-24cm3
Surface Tension: 48.7±7.0 dyne/cm
Molar Volume: 331.4±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) =  5.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  694.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  303.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.82E-016  (Modified Grain method)
    Subcooled liquid VP: 2.36E-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):  0.07885
       log Kow used: 5.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.028217 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.70E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.238E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.32  (KowWin est)
  Log Kaw used:  -13.820  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.140
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7079
   Biowin2 (Non-Linear Model)     :   0.7617
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1497  (months      )
   Biowin4 (Primary Survey Model) :   3.2384  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3903
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2108
 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):  3.15E-011 Pa (2.36E-013 mm Hg)
  Log Koa (Koawin est  ): 19.140
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.53E+004 
       Octanol/air (Koa) model:  3.39E+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 = 219.8056 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.584 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    :  1.557E+007
      Log Koc:  7.192 

 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 = 3.396 (BCF = 2489)
       log Kow used: 5.32 (estimated)

 Volatilization from Water:
    Henry LC:  3.7E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.194E+012  hours   (1.331E+011 days)
    Half-Life from Model Lake : 3.485E+013  hours   (1.452E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              85.54  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.82  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       0.00711         1.17         1000       
   Water     5.44            1.44e+003    1000       
   Soil      61.9            2.88e+003    1000       
   Sediment  32.6            1.3e+004     0          
     Persistence Time: 3.37e+003 hr




                    

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