ChemSpider 2D Image | MFCD03301596 | C19H23N5O3S

MFCD03301596

  • Molecular FormulaC19H23N5O3S
  • Average mass401.483 Da
  • Monoisotopic mass401.152161 Da
  • ChemSpider ID564404

More details:

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

1H-Purine-2,6-dione, 3,7-dihydro-3-methyl-8-[[2-(4-morpholinyl)ethyl]thio]-7-(phenylmethyl)- [ACD/Index Name]
7-Benzyl-3-methyl-8-{[2-(4-morpholinyl)ethyl]sulfanyl}-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
7-Benzyl-3-methyl-8-{[2-(4-morpholinyl)ethyl]sulfanyl}-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
7-Benzyl-3-méthyl-8-{[2-(4-morpholinyl)éthyl]sulfanyl}-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
MFCD03301596
442865-17-0 [RN]
7-BENZYL-3-METHYL-8-((2-(4-MORPHOLINYL)ET)THIO)-3,7-DIHYDRO-1H-PURINE-2,6-DIONE
7-benzyl-3-methyl-8-((2-morpholinoethyl)thio)-1H-purine-2,6(3H,7H)-dione
7-benzyl-3-methyl-8-((2-morpholinoethyl)thio)-3,7-dihydro-1h-purine-2,6-dione
7-Benzyl-3-methyl-8-(2-morpholin-4-yl-ethylsulfanyl)-3,7-dihydro-purine-2,6-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 04914763 [DBID]
EU-0045509 [DBID]
MLS000073339 [DBID]
MLS000103158 [DBID]
SMR000013051 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.701
    Molar Refractivity: 108.6±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.17
    ACD/LogD (pH 5.5): 1.36
    ACD/BCF (pH 5.5): 3.87
    ACD/KOC (pH 5.5): 51.12
    ACD/LogD (pH 7.4): 2.21
    ACD/BCF (pH 7.4): 27.51
    ACD/KOC (pH 7.4): 363.55
    Polar Surface Area: 105 Å2
    Polarizability: 43.1±0.5 10-24cm3
    Surface Tension: 60.5±7.0 dyne/cm
    Molar Volume: 280.8±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) =  2.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  707.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  309.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.87E-017  (Modified Grain method)
    Subcooled liquid VP: 1.06E-013 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):  47.71
       log Kow used: 2.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  436.48 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 :   1.73E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.607E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.11  (KowWin est)
  Log Kaw used:  -17.150  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.260
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1319
   Biowin2 (Non-Linear Model)     :   0.0014
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0705  (months      )
   Biowin4 (Primary Survey Model) :   2.9756  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4021
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2700
 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):  1.41E-011 Pa (1.06E-013 mm Hg)
  Log Koa (Koawin est  ): 19.260
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.12E+005 
       Octanol/air (Koa) model:  4.47E+006 
   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 = 203.8005 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.630 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    :  176.2
      Log Koc:  2.246 

 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 = 0.921 (BCF = 8.344)
       log Kow used: 2.11 (estimated)

 Volatilization from Water:
    Henry LC:  1.73E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.781E+015  hours   (2.825E+014 days)
    Half-Life from Model Lake : 7.398E+016  hours   (3.082E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.36  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.26  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       2.37e-005       1.26         1000       
   Water     20.9            1.44e+003    1000       
   Soil      79              2.88e+003    1000       
   Sediment  0.0949          1.3e+004     0          
     Persistence Time: 2e+003 hr

    Click to predict properties on the Chemicalize site


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