ChemSpider 2D Image | MFCD02231576 | C14H21N5O2S

MFCD02231576

  • Molecular FormulaC14H21N5O2S
  • Average mass323.414 Da
  • Monoisotopic mass323.141602 Da
  • ChemSpider ID724258

More details:

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

1H-Purine-2,6-dione, 3,7-dihydro-3,7-dimethyl-8-[[2-(1-piperidinyl)ethyl]thio]- [ACD/Index Name]
3,7-DIMETHYL-8-((2-(1-PIPERIDINYL)ETHYL)THIO)-3,7-DIHYDRO-1H-PURINE-2,6-DIONE
3,7-Dimethyl-8-{[2-(1-piperidinyl)ethyl]sulfanyl}-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
3,7-Dimethyl-8-{[2-(1-piperidinyl)ethyl]sulfanyl}-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
3,7-Diméthyl-8-{[2-(1-pipéridinyl)éthyl]sulfanyl}-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
3,7-Dimethyl-8-{[2-(piperidin-1-yl)ethyl]sulfanyl}-3,7-dihydro-1H-purine-2,6-dione
MFCD02231576
3,7-dimethyl-8-(2-piperidin-1-ylethylsulfanyl)purine-2,6-dione
3,7-dimethyl-8-{[2-(piperidin-1-yl)ethyl]sulfanyl}-2,3,6,7-tetrahydro-1H-purine-2,6-dione
335403-15-1 [RN]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.709
    Molar Refractivity: 86.5±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.05
    ACD/LogD (pH 5.5): -1.06
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.53
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 13.23
    Polar Surface Area: 96 Å2
    Polarizability: 34.3±0.5 10-24cm3
    Surface Tension: 60.6±7.0 dyne/cm
    Molar Volume: 221.6±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) =  2.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  620.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  268.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.64E-014  (Modified Grain method)
    Subcooled liquid VP: 2.2E-011 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):  131.5
       log Kow used: 2.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2374.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.23E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.502E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.15  (KowWin est)
  Log Kaw used:  -13.879  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.029
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3883
   Biowin2 (Non-Linear Model)     :   0.0217
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2297  (months      )
   Biowin4 (Primary Survey Model) :   3.0931  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1366
   Biowin6 (MITI Non-Linear Model):   0.0038
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9460
 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):  2.93E-009 Pa (2.2E-011 mm Hg)
  Log Koa (Koawin est  ): 16.029
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.02E+003 
       Octanol/air (Koa) model:  2.62E+003 
   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 = 148.9456 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.862 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    :  76.83
      Log Koc:  1.886 

 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 = 0.952 (BCF = 8.956)
       log Kow used: 2.15 (estimated)

 Volatilization from Water:
    Henry LC:  3.23E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.26E+012  hours   (1.358E+011 days)
    Half-Life from Model Lake : 3.556E+013  hours   (1.482E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.41  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.31  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       0.000162        1.72         1000       
   Water     20.1            1.44e+003    1000       
   Soil      79.8            2.88e+003    1000       
   Sediment  0.0966          1.3e+004     0          
     Persistence Time: 2.04e+003 hr

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