ChemSpider 2D Image | MFCD02983413 | C18H23N5O2

MFCD02983413

  • Molecular FormulaC18H23N5O2
  • Average mass341.408 Da
  • Monoisotopic mass341.185181 Da
  • ChemSpider ID2945165

More details:

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

1H-Purine-2,6-dione, 8-(butylamino)-3,7-dihydro-3-methyl-7-[(3-methylphenyl)methyl]- [ACD/Index Name]
8-(Butylamino)-3-methyl-7-(3-methylbenzyl)-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
8-(Butylamino)-3-methyl-7-(3-methylbenzyl)-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
8-(Butylamino)-3-méthyl-7-(3-méthylbenzyl)-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
MFCD02983413
377060-30-5 [RN]
8-(butylamino)-3-methyl-7-(3-methylbenzyl)-1H-purine-2,6(3H,7H)-dione
8-(butylamino)-3-methyl-7-[(3-methylphenyl)methyl]-2,3,6,7-tetrahydro-1H-purine-2,6-dione
8-(butylamino)-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
8-Butylamino-3-methyl-7-(3-methyl-benzyl)-3,7-dihydro-purine-2,6-dione

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

EU-0076991 [DBID]
ZINC04094899 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.647
    Molar Refractivity: 96.1±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.25
    ACD/LogD (pH 5.5): 3.32
    ACD/BCF (pH 5.5): 195.17
    ACD/KOC (pH 5.5): 1517.17
    ACD/LogD (pH 7.4): 3.32
    ACD/BCF (pH 7.4): 194.51
    ACD/KOC (pH 7.4): 1512.03
    Polar Surface Area: 79 Å2
    Polarizability: 38.1±0.5 10-24cm3
    Surface Tension: 49.4±7.0 dyne/cm
    Molar Volume: 264.5±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) =  3.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  647.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  281.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.15E-015  (Modified Grain method)
    Subcooled liquid VP: 4.21E-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):  3.502
       log Kow used: 3.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4904 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.64E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.889E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.86  (KowWin est)
  Log Kaw used:  -12.967  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.827
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5144
   Biowin2 (Non-Linear Model)     :   0.2099
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5332  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4473  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2936
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6015
 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):  5.61E-010 Pa (4.21E-012 mm Hg)
  Log Koa (Koawin est  ): 16.827
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.34E+003 
       Octanol/air (Koa) model:  1.65E+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 =  64.6893 E-12 cm3/molecule-sec
      Half-Life =     0.165 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.984 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    :  785.7
      Log Koc:  2.895 

 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 = 2.275 (BCF = 188.3)
       log Kow used: 3.86 (estimated)

 Volatilization from Water:
    Henry LC:  2.64E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.098E+011  hours   (1.707E+010 days)
    Half-Life from Model Lake :  4.47E+012  hours   (1.863E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              24.11  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.83  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       0.0077          3.97         1000       
   Water     11.4            900          1000       
   Soil      86.6            1.8e+003     1000       
   Sediment  1.94            8.1e+003     0          
     Persistence Time: 1.81e+003 hr

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