ChemSpider 2D Image | 2-amino-8-{[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl}-1,7-dihydro-6H-purin-6-one | C14H13N5O3S

2-amino-8-{[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl}-1,7-dihydro-6H-purin-6-one

  • Molecular FormulaC14H13N5O3S
  • Average mass331.350 Da
  • Monoisotopic mass331.073914 Da
  • ChemSpider ID3488834

More details:






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

2-amino-8-{[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl}-1,7-dihydro-6H-purin-6-one
2-Amino-8-{[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl}-3,7-dihydro-6H-purin-6-on [German] [ACD/IUPAC Name]
2-Amino-8-{[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl}-3,7-dihydro-6H-purin-6-one [ACD/IUPAC Name]
2-Amino-8-{[2-(4-méthoxyphényl)-2-oxoéthyl]sulfanyl}-3,7-dihydro-6H-purin-6-one [French] [ACD/IUPAC Name]
6H-Purin-6-one, 2-amino-3,7-dihydro-8-[[2-(4-methoxyphenyl)-2-oxoethyl]thio]- [ACD/Index Name]
2-[(2-AMINO-6-HYDROXY-7H-PURIN-8-YL)SULFANYL]-1-(4-METHOXYPHENYL)ETHAN-1-ONE
2-[(2-AMINO-6-HYDROXY-7H-PURIN-8-YL)SULFANYL]-1-(4-METHOXYPHENYL)ETHANONE
2-[(2-amino-6-hydroxy-7H-purin-8-yl)thio]-1-(4-methoxyphenyl)ethanone
2-[(2-AMINO-6-HYDROXY-9H-PURIN-8-YL)SULFANYL]-1-(4-METHOXYPHENYL)ETHAN-1-ONE
2-[(2-AMINO-6-HYDROXY-9H-PURIN-8-YL)SULFANYL]-1-(4-METHOXYPHENYL)ETHANONE
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.6±0.1 g/cm3
Boiling Point: 684.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 100.4±3.0 kJ/mol
Flash Point: 367.8±34.3 °C
Index of Refraction: 1.770
Molar Refractivity: 84.3±0.5 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.97
ACD/LogD (pH 5.5): 1.84
ACD/BCF (pH 5.5): 14.75
ACD/KOC (pH 5.5): 238.89
ACD/LogD (pH 7.4): 1.84
ACD/BCF (pH 7.4): 14.75
ACD/KOC (pH 7.4): 238.87
Polar Surface Area: 148 Å2
Polarizability: 33.4±0.5 10-24cm3
Surface Tension: 71.3±7.0 dyne/cm
Molar Volume: 202.8±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) =  0.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  680.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  297.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.06E-016  (Modified Grain method)
    Subcooled liquid VP: 5.45E-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):  4483
       log Kow used: 0.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.6672e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.02E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.921E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.30  (KowWin est)
  Log Kaw used:  -21.609  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.909
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4948
   Biowin2 (Non-Linear Model)     :   0.1409
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2514  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3162  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0357
   Biowin6 (MITI Non-Linear Model):   0.0056
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0909
 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):  7.27E-011 Pa (5.45E-013 mm Hg)
  Log Koa (Koawin est  ): 21.909
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.13E+004 
       Octanol/air (Koa) model:  1.99E+009 
   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 =  82.8964 E-12 cm3/molecule-sec
      Half-Life =     0.129 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.548 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    :  421.2
      Log Koc:  2.625 

 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: 0.30 (estimated)

 Volatilization from Water:
    Henry LC:  6.02E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.77E+020  hours   (7.376E+018 days)
    Half-Life from Model Lake : 1.931E+021  hours   (8.047E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       3.01e-010       3.1          1000       
   Water     45.1            900          1000       
   Soil      54.8            1.8e+003     1000       
   Sediment  0.0883          8.1e+003     0          
     Persistence Time: 990 hr




                    

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