ChemSpider 2D Image | 9-Cyclohexyl-1,7-dimethyl-3-(2-methylbenzyl)-6,7,8,9-tetrahydropyrimido[2,1-f]purine-2,4(1H,3H)-dione | C24H31N5O2

9-Cyclohexyl-1,7-dimethyl-3-(2-methylbenzyl)-6,7,8,9-tetrahydropyrimido[2,1-f]purine-2,4(1H,3H)-dione

  • Molecular FormulaC24H31N5O2
  • Average mass421.535 Da
  • Monoisotopic mass421.247772 Da
  • ChemSpider ID11101795

More details:

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

9-Cyclohexyl-1,7-dimethyl-3-(2-methylbenzyl)-6,7,8,9-tetrahydropyrimido[2,1-f]purin-2,4(1H,3H)-dion [German] [ACD/IUPAC Name]
9-Cyclohexyl-1,7-dimethyl-3-(2-methylbenzyl)-6,7,8,9-tetrahydropyrimido[2,1-f]purine-2,4(1H,3H)-dione [ACD/IUPAC Name]
9-Cyclohexyl-1,7-diméthyl-3-(2-méthylbenzyl)-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, 9-cyclohexyl-6,7,8,9-tetrahydro-1,7-dimethyl-3-[(2-methylphenyl)methyl]- [ACD/Index Name]
877616-43-8 [RN]
9-cyclohexyl-1,7-dimethyl-3-[(2-methylphenyl)methyl]-1H,2H,3H,4H,6H,7H,8H,9H-pyrimido[1,2-g]purine-2,4-dione

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

Density: 1.3±0.1 g/cm3
Boiling Point: 624.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.5±3.0 kJ/mol
Flash Point: 331.7±34.3 °C
Index of Refraction: 1.688
Molar Refractivity: 120.4±0.5 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.82
ACD/LogD (pH 5.5): 4.85
ACD/BCF (pH 5.5): 2682.65
ACD/KOC (pH 5.5): 9266.72
ACD/LogD (pH 7.4): 4.95
ACD/BCF (pH 7.4): 3377.43
ACD/KOC (pH 7.4): 11666.68
Polar Surface Area: 62 Å2
Polarizability: 47.7±0.5 10-24cm3
Surface Tension: 52.9±7.0 dyne/cm
Molar Volume: 315.9±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) =  3.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  606.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  262.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.24E-013  (Modified Grain method)
    Subcooled liquid VP: 4.92E-011 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):  2.386
       log Kow used: 3.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2042 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.80E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.883E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.48  (KowWin est)
  Log Kaw used:  -12.496  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.976
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6015
   Biowin2 (Non-Linear Model)     :   0.0832
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1928  (months      )
   Biowin4 (Primary Survey Model) :   3.1710  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3595
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8451
 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):  6.56E-009 Pa (4.92E-011 mm Hg)
  Log Koa (Koawin est  ): 15.976
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  457 
       Octanol/air (Koa) model:  2.32E+003 
   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 = 151.8719 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.845 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   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    :  5.956E+004
      Log Koc:  4.775 

 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 = 1.982 (BCF = 95.89)
       log Kow used: 3.48 (estimated)

 Volatilization from Water:
    Henry LC:  7.8E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.541E+011  hours   (6.421E+009 days)
    Half-Life from Model Lake : 1.681E+012  hours   (7.005E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              12.58  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.40  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       0.00119         1.67         1000       
   Water     9.37            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.766           1.3e+004     0          
     Persistence Time: 2.77e+003 hr

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