ChemSpider 2D Image | MFCD02984561 | C20H27N5O2

MFCD02984561

  • Molecular FormulaC20H27N5O2
  • Average mass369.461 Da
  • Monoisotopic mass369.216461 Da
  • ChemSpider ID2397431

More details:

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

1H-Purine-2,6-dione, 8-(hexylamino)-3,7-dihydro-3-methyl-7-[(3-methylphenyl)methyl]- [ACD/Index Name]
8-(Hexylamino)-3-methyl-7-(3-methylbenzyl)-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
8-(Hexylamino)-3-methyl-7-(3-methylbenzyl)-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
8-(Hexylamino)-3-méthyl-7-(3-méthylbenzyl)-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
MFCD02984561
378211-94-0 [RN]
8-(hexylamino)-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
8-Hexylamino-3-methyl-7-(3-methyl-benzyl)-3,7-dihydro-purine-2,6-dione

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

BAS 03058543 [DBID]
ZINC02317831 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.628
    Molar Refractivity: 105.3±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.31
    ACD/LogD (pH 5.5): 4.45
    ACD/BCF (pH 5.5): 1427.45
    ACD/KOC (pH 5.5): 6303.39
    ACD/LogD (pH 7.4): 4.45
    ACD/BCF (pH 7.4): 1422.77
    ACD/KOC (pH 7.4): 6282.72
    Polar Surface Area: 79 Å2
    Polarizability: 41.7±0.5 10-24cm3
    Surface Tension: 47.5±7.0 dyne/cm
    Molar Volume: 296.6±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) =  4.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  670.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  292.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.09E-015  (Modified Grain method)
    Subcooled liquid VP: 1.02E-012 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):  0.3432
       log Kow used: 4.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.13601 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.65E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.544E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.85  (KowWin est)
  Log Kaw used:  -12.721  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.571
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5010
   Biowin2 (Non-Linear Model)     :   0.1514
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4712  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4068  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2782
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5495
 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):  1.36E-010 Pa (1.02E-012 mm Hg)
  Log Koa (Koawin est  ): 17.571
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.21E+004 
       Octanol/air (Koa) model:  9.14E+004 
   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 =  67.5154 E-12 cm3/molecule-sec
      Half-Life =     0.158 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.901 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    :  2673
      Log Koc:  3.427 

 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 = 3.031 (BCF = 1074)
       log Kow used: 4.85 (estimated)

 Volatilization from Water:
    Henry LC:  4.65E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.42E+011  hours   (1.008E+010 days)
    Half-Life from Model Lake :  2.64E+012  hours   (1.1E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              72.39  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    71.75  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       0.0363          3.8          1000       
   Water     9.97            900          1000       
   Soil      73.6            1.8e+003     1000       
   Sediment  16.4            8.1e+003     0          
     Persistence Time: 1.83e+003 hr

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