ChemSpider 2D Image | N-(4-{[(6-Oxo-6,7-dihydro-3H-purin-2-yl)sulfanyl]acetyl}phenyl)acetamide | C15H13N5O3S

N-(4-{[(6-Oxo-6,7-dihydro-3H-purin-2-yl)sulfanyl]acetyl}phenyl)acetamide

  • Molecular FormulaC15H13N5O3S
  • Average mass343.360 Da
  • Monoisotopic mass343.073914 Da
  • ChemSpider ID2707569

More details:

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

Acetamide, N-[4-[2-[(6,7-dihydro-6-oxo-3H-purin-2-yl)thio]acetyl]phenyl]- [ACD/Index Name]
N-(4-{[(6-Oxo-6,7-dihydro-3H-purin-2-yl)sulfanyl]acetyl}phenyl)acetamid [German] [ACD/IUPAC Name]
N-(4-{[(6-Oxo-6,7-dihydro-3H-purin-2-yl)sulfanyl]acetyl}phenyl)acetamide [ACD/IUPAC Name]
N-(4-{2-[(6-Oxo-6,7-dihydro-3H-purin-2-yl)sulfanyl]acétyl}phényl)acétamide [French] [ACD/IUPAC Name]
865097-79-6 [RN]
N-(4-{[(6-hydroxy-9H-purin-2-yl)sulfanyl]acetyl}phenyl)acetamide
N-(4-{2-[(6-HYDROXY-9H-PURIN-2-YL)SULFANYL]ACETYL}PHENYL)ACETAMIDE
N-[4-[2-[(6-oxo-3,7-dihydropurin-2-yl)sulfanyl]acetyl]phenyl]acetamide
N-{4-[2-(6-Hydroxy-9H-purin-2-ylsulfanyl)-acetyl]-phenyl}-acetamide

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

    Density: 1.6±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.759
    Molar Refractivity: 89.5±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 3
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 0.42
    ACD/LogD (pH 5.5): 0.76
    ACD/BCF (pH 5.5): 2.24
    ACD/KOC (pH 5.5): 61.92
    ACD/LogD (pH 7.4): 0.76
    ACD/BCF (pH 7.4): 2.24
    ACD/KOC (pH 7.4): 61.93
    Polar Surface Area: 142 Å2
    Polarizability: 35.5±0.5 10-24cm3
    Surface Tension: 68.9±7.0 dyne/cm
    Molar Volume: 217.6±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) =  -0.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  745.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  327.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.71E-018  (Modified Grain method)
    Subcooled liquid VP: 9.75E-015 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):  673.6
       log Kow used: -0.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  41825 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.57E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.488E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.36  (KowWin est)
  Log Kaw used:  -19.571  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.211
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5673
   Biowin2 (Non-Linear Model)     :   0.1772
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2287  (months      )
   Biowin4 (Primary Survey Model) :   3.4272  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1318
   Biowin6 (MITI Non-Linear Model):   0.0029
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9322
 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):  1.3E-012 Pa (9.75E-015 mm Hg)
  Log Koa (Koawin est  ): 19.211
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.31E+006 
       Octanol/air (Koa) model:  3.99E+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 =  72.3500 E-12 cm3/molecule-sec
      Half-Life =     0.148 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.774 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    :  670.3
      Log Koc:  2.826 

 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: -0.36 (estimated)

 Volatilization from Water:
    Henry LC:  6.57E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.651E+018  hours   (6.88E+016 days)
    Half-Life from Model Lake : 1.801E+019  hours   (7.506E+017 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       1.89e-006       3.55         1000       
   Water     49.2            1.44e+003    1000       
   Soil      50.7            2.88e+003    1000       
   Sediment  0.096           1.3e+004     0          
     Persistence Time: 1.18e+003 hr

    Click to predict properties on the Chemicalize site


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