ChemSpider 2D Image | MFCD02227255 | C21H28N4O4S

MFCD02227255

  • Molecular FormulaC21H28N4O4S
  • Average mass432.536 Da
  • Monoisotopic mass432.183136 Da
  • ChemSpider ID3275604

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

1H-Purine-2,6-dione, 3,7-dihydro-7-[2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-8-(pentylthio)- [ACD/Index Name]
7-[2-Hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-8-(pentylsulfanyl)-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
7-[2-Hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-8-(pentylsulfanyl)-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
7-[2-Hydroxy-3-(2-méthylphénoxy)propyl]-3-méthyl-8-(pentylsulfanyl)-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
MFCD02227255
333305-14-9 [RN]
7-(2-HO-3-(2-ME-PHENOXY)PR)-3-ME-8-(PENTYLTHIO)-3,7-DIHYDRO-1H-PURINE-2,6-DIONE
7-[2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-8-(pentylsulfanyl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione
7-[2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-8-pentylsulfanylpurine-2,6-dione
AC1N36Y2
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/40720661 [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: 1.636
    Molar Refractivity: 116.9±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 4.62
    ACD/LogD (pH 5.5): 4.17
    ACD/BCF (pH 5.5): 863.11
    ACD/KOC (pH 5.5): 4397.67
    ACD/LogD (pH 7.4): 4.16
    ACD/BCF (pH 7.4): 854.82
    ACD/KOC (pH 7.4): 4355.40
    Polar Surface Area: 122 Å2
    Polarizability: 46.3±0.5 10-24cm3
    Surface Tension: 51.0±7.0 dyne/cm
    Molar Volume: 326.1±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) =  4.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  738.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  323.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.23E-021  (Modified Grain method)
    Subcooled liquid VP: 5.29E-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):  0.4209
       log Kow used: 4.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.89349 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.54E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.015E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.28  (KowWin est)
  Log Kaw used:  -16.731  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.011
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9954
   Biowin2 (Non-Linear Model)     :   0.9342
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5687  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6308  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1027
   Biowin6 (MITI Non-Linear Model):   0.0130
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0934
 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):  7.05E-016 Pa (5.29E-018 mm Hg)
  Log Koa (Koawin est  ): 21.011
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.25E+009 
       Octanol/air (Koa) model:  2.52E+008 
   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 =  95.7267 E-12 cm3/molecule-sec
      Half-Life =     0.112 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.341 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    :  137.7
      Log Koc:  2.139 

 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 = 1.949 (BCF = 88.93)
       log Kow used: 4.28 (estimated)

 Volatilization from Water:
    Henry LC:  4.54E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.682E+015  hours   (1.118E+014 days)
    Half-Life from Model Lake : 2.926E+016  hours   (1.219E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              44.19  percent
    Total biodegradation:        0.43  percent
    Total sludge adsorption:    43.76  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       0.0866          2.68         1000       
   Water     15.1            900          1000       
   Soil      78              1.8e+003     1000       
   Sediment  6.81            8.1e+003     0          
     Persistence Time: 1.24e+003 hr

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