ChemSpider 2D Image | MFCD02231651 | C15H23N5O4

MFCD02231651

  • Molecular FormulaC15H23N5O4
  • Average mass337.374 Da
  • Monoisotopic mass337.175018 Da
  • ChemSpider ID3073482

More details:

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

1H-Purine-2,6-dione, 8-(cyclohexylamino)-7-(2,3-dihydroxypropyl)-3,7-dihydro-3-methyl- [ACD/Index Name]
8-(Cyclohexylamino)-7-(2,3-dihydroxypropyl)-3-methyl-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
8-(Cyclohexylamino)-7-(2,3-dihydroxypropyl)-3-methyl-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
8-(Cyclohexylamino)-7-(2,3-dihydroxypropyl)-3-méthyl-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
MFCD02231651
335403-80-0 [RN]
8-(CYCLOHEXYLAMINO)-7-(2,3-DIHYDROXYPROPYL)-3-ME-3,7-DIHYDRO-1H-PURINE-2,6-DIONE
8-(cyclohexylamino)-7-(2,3-dihydroxypropyl)-3-methyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
8-(cyclohexylamino)-7-(2,3-dihydroxypropyl)-3-methylpurine-2,6-dione
8-Cyclohexylamino-7-(2,3-dihydroxy-propyl)-3-methyl-3,7-dihydro-purine-2,6-dione
More...

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.724
Molar Refractivity: 84.3±0.5 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.23
ACD/LogD (pH 5.5): 0.26
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 33.16
ACD/LogD (pH 7.4): 0.26
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 33.06
Polar Surface Area: 120 Å2
Polarizability: 33.4±0.5 10-24cm3
Surface Tension: 68.7±7.0 dyne/cm
Molar Volume: 212.5±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) =  0.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  679.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  296.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.02E-020  (Modified Grain method)
    Subcooled liquid VP: 8.46E-017 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):  1560
       log Kow used: 0.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  63000 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.42E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.282E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.79  (KowWin est)
  Log Kaw used:  -17.654  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.444
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6706
   Biowin2 (Non-Linear Model)     :   0.1895
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6386  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5115  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0327
   Biowin6 (MITI Non-Linear Model):   0.0099
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0697
 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):  1.13E-014 Pa (8.46E-017 mm Hg)
  Log Koa (Koawin est  ): 18.444
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.66E+008 
       Octanol/air (Koa) model:  6.82E+005 
   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 =  87.6409 E-12 cm3/molecule-sec
      Half-Life =     0.122 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.465 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    :  10
      Log Koc:  1.000 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.79 (estimated)

 Volatilization from Water:
    Henry LC:  5.42E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.984E+016  hours   (8.267E+014 days)
    Half-Life from Model Lake : 2.165E+017  hours   (9.019E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.0153          2.93         1000       
   Water     43.1            900          1000       
   Soil      56.8            1.8e+003     1000       
   Sediment  0.0879          8.1e+003     0          
     Persistence Time: 980 hr

Click to predict properties on the Chemicalize site


Advertisement