ChemSpider 2D Image | 1-Methyl-9-(2-phenylethyl)-3-[(2E)-3-phenyl-2-propen-1-yl]-6,7,8,9-tetrahydropyrimido[2,1-f]purine-2,4(1H,3H)-dione | C26H27N5O2

1-Methyl-9-(2-phenylethyl)-3-[(2E)-3-phenyl-2-propen-1-yl]-6,7,8,9-tetrahydropyrimido[2,1-f]purine-2,4(1H,3H)-dione

  • Molecular FormulaC26H27N5O2
  • Average mass441.525 Da
  • Monoisotopic mass441.216461 Da
  • ChemSpider ID4852296
  • Double-bond stereo - Double-bond stereo


More details:






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

1-Methyl-9-(2-phenylethyl)-3-[(2E)-3-phenyl-2-propen-1-yl]-6,7,8,9-tetrahydropyrimido[2,1-f]purin-2,4(1H,3H)-dion [German] [ACD/IUPAC Name]
1-Methyl-9-(2-phenylethyl)-3-[(2E)-3-phenyl-2-propen-1-yl]-6,7,8,9-tetrahydropyrimido[2,1-f]purine-2,4(1H,3H)-dione [ACD/IUPAC Name]
1-Méthyl-9-(2-phényléthyl)-3-[(2E)-3-phényl-2-propén-1-yl]-6,7,8,9-tétrahydropyrimido[2,1-f]purine-2,4(1H,3H)-dione [French] [ACD/IUPAC Name]
Pyrimido[2,1-f]purine-2,4(1H,3H)-dione, 6,7,8,9-tetrahydro-1-methyl-9-(2-phenylethyl)-3-[(2E)-3-phenyl-2-propen-1-yl]- [ACD/Index Name]
1-methyl-9-(2-phenylethyl)-3-[(2E)-3-phenylprop-2-en-1-yl]-1H,2H,3H,4H,6H,7H,8H,9H-pyrimido[1,2-g]purine-2,4-dione
1-methyl-9-(2-phenylethyl)-3-[(2E)-3-phenylprop-2-en-1-yl]-6,7,8,9-tetrahydropyrimido[2,1-f]purine-2,4(1H,3H)-dione
1-methyl-9-(2-phenylethyl)-3-[(E)-3-phenylprop-2-enyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
893949-70-7 [RN]
c26h27n5o2

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

Density: 1.3±0.1 g/cm3
Boiling Point: 675.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 99.2±3.0 kJ/mol
Flash Point: 362.4±34.3 °C
Index of Refraction: 1.666
Molar Refractivity: 130.0±0.5 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.60
ACD/LogD (pH 5.5): 4.17
ACD/BCF (pH 5.5): 824.20
ACD/KOC (pH 5.5): 3986.80
ACD/LogD (pH 7.4): 4.27
ACD/BCF (pH 7.4): 1032.99
ACD/KOC (pH 7.4): 4996.79
Polar Surface Area: 62 Å2
Polarizability: 51.5±0.5 10-24cm3
Surface Tension: 53.1±7.0 dyne/cm
Molar Volume: 349.7±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) =  5.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  692.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  302.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.13E-016  (Modified Grain method)
    Subcooled liquid VP: 2.68E-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):  0.01408
       log Kow used: 5.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0035997 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.10E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.789E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.95  (KowWin est)
  Log Kaw used:  -13.066  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.016
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6429
   Biowin2 (Non-Linear Model)     :   0.2127
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9378  (months      )
   Biowin4 (Primary Survey Model) :   2.8640  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4890
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4132
 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):  3.57E-011 Pa (2.68E-013 mm Hg)
  Log Koa (Koawin est  ): 19.016
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.4E+004 
       Octanol/air (Koa) model:  2.55E+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 = 129.5440 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 137.1440 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.991 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.936 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.825000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   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    :  6.91E+004
      Log Koc:  4.839 

 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 = 3.879 (BCF = 7561)
       log Kow used: 5.95 (estimated)

 Volatilization from Water:
    Henry LC:  2.1E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.858E+011  hours   (2.441E+010 days)
    Half-Life from Model Lake : 6.391E+012  hours   (2.663E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              91.93  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.16  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       0.0115          1.33         1000       
   Water     2.99            1.44e+003    1000       
   Soil      42.1            2.88e+003    1000       
   Sediment  54.9            1.3e+004     0          
     Persistence Time: 4.05e+003 hr




                    

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