ChemSpider 2D Image | MFCD03444907 | C22H31N5O5

MFCD03444907

  • Molecular FormulaC22H31N5O5
  • Average mass445.512 Da
  • Monoisotopic mass445.232513 Da
  • ChemSpider ID2400123

More details:

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

1H-Purine-2,6-dione, 8-(hexylamino)-3,7-dihydro-7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl- [ACD/Index Name]
8-(Hexylamino)-7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
8-(Hexylamino)-7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
8-(Hexylamino)-7-[2-hydroxy-3-(4-méthoxyphénoxy)propyl]-3-méthyl-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
MFCD03444907
500149-02-0 [RN]
8-(HEXYLAMINO)-7-(2-HO-3-(4-MEO-PHENOXY)PR)-3-ME-3,7-DIHYDRO-1H-PURINE-2,6-DIONE
8-(hexylamino)-7-(2-hydroxy-3-(4-methoxyphenoxy)propyl)-3-methyl-1H-purine-2,6(3H,7H)-dione
8-(hexylamino)-7-(2-hydroxy-3-(4-methoxyphenoxy)propyl)-3-methyl-3,7-dihydro-1h-purine-2,6-dione
8-(hexylamino)-7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methylpurine-2,6-dione

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

BAS 03571832 [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: 1.614
    Molar Refractivity: 118.1±0.5 cm3
    #H bond acceptors: 10
    #H bond donors: 3
    #Freely Rotating Bonds: 12
    #Rule of 5 Violations: 1
    ACD/LogP: 3.45
    ACD/LogD (pH 5.5): 3.33
    ACD/BCF (pH 5.5): 201.38
    ACD/KOC (pH 5.5): 1551.55
    ACD/LogD (pH 7.4): 3.33
    ACD/BCF (pH 7.4): 200.64
    ACD/KOC (pH 7.4): 1545.90
    Polar Surface Area: 118 Å2
    Polarizability: 46.8±0.5 10-24cm3
    Surface Tension: 49.7±7.0 dyne/cm
    Molar Volume: 338.8±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) =  3.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  750.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  329.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.59E-022  (Modified Grain method)
    Subcooled liquid VP: 2.13E-018 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):  2.162
       log Kow used: 3.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.3716 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.60E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.058E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.36  (KowWin est)
  Log Kaw used:  -19.454  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.814
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8327
   Biowin2 (Non-Linear Model)     :   0.9032
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4217  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6493  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1100
   Biowin6 (MITI Non-Linear Model):   0.0113
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1250
 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):  2.84E-016 Pa (2.13E-018 mm Hg)
  Log Koa (Koawin est  ): 22.814
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.06E+010 
       Octanol/air (Koa) model:  1.6E+010 
   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 =  91.7968 E-12 cm3/molecule-sec
      Half-Life =     0.117 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.398 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    :  82.12
      Log Koc:  1.914 

 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 = 1.235 (BCF = 17.17)
       log Kow used: 3.36 (estimated)

 Volatilization from Water:
    Henry LC:  8.6E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.437E+018  hours   (5.987E+016 days)
    Half-Life from Model Lake : 1.568E+019  hours   (6.532E+017 days)

 Removal In Wastewater Treatment:
    Total removal:              10.22  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.06  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       0.0069          2.8          1000       
   Water     12.2            900          1000       
   Soil      87.1            1.8e+003     1000       
   Sediment  0.636           8.1e+003     0          
     Persistence Time: 1.75e+003 hr

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