ChemSpider 2D Image | N-(2-Ethyl-6-methylphenyl)-2-[(1,3,7-trimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)sulfanyl]acetamide | C19H23N5O3S

N-(2-Ethyl-6-methylphenyl)-2-[(1,3,7-trimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)sulfanyl]acetamide

  • Molecular FormulaC19H23N5O3S
  • Average mass401.483 Da
  • Monoisotopic mass401.152161 Da
  • ChemSpider ID891703

More details:

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

Acetamide, N-(2-ethyl-6-methylphenyl)-2-[(2,3,6,7-tetrahydro-1,3,7-trimethyl-2,6-dioxo-1H-purin-8-yl)thio]- [ACD/Index Name]
N-(2-Ethyl-6-methylphenyl)-2-[(1,3,7-trimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)sulfanyl]acetamid [German] [ACD/IUPAC Name]
N-(2-Ethyl-6-methylphenyl)-2-[(1,3,7-trimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)sulfanyl]acetamide [ACD/IUPAC Name]
N-(2-Éthyl-6-méthylphényl)-2-[(1,3,7-triméthyl-2,6-dioxo-2,3,6,7-tétrahydro-1H-purin-8-yl)sulfanyl]acétamide [French] [ACD/IUPAC Name]
309267-71-8 [RN]
N-(2-ethyl-6-methylphenyl)-2-(1,3,7-trimethyl-2,6-dioxo(1,3,7-trihydropurin-8-ylthio))acetamide
N-(2-Ethyl-6-methyl-phenyl)-2-(1,3,7-trimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-ylsulfanyl)-acetamide
N-(2-ETHYL-6-METHYLPHENYL)-2-(1,3,7-TRIMETHYL-2,6-DIOXOPURIN-8-YL)SULFANYLACETAMIDE
N-(2-ethyl-6-methylphenyl)-2-[(1,3,7-trimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)thio]acetamide

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

A2062/0086759 [DBID]
BIM-0001161.P001 [DBID]
CBMicro_001111 [DBID]
EU-0052194 [DBID]
ZINC00708411 [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: 1.663
    Molar Refractivity: 109.9±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.80
    ACD/LogD (pH 5.5): 2.93
    ACD/BCF (pH 5.5): 100.07
    ACD/KOC (pH 5.5): 940.63
    ACD/LogD (pH 7.4): 2.93
    ACD/BCF (pH 7.4): 100.09
    ACD/KOC (pH 7.4): 940.76
    Polar Surface Area: 113 Å2
    Polarizability: 43.6±0.5 10-24cm3
    Surface Tension: 51.5±7.0 dyne/cm
    Molar Volume: 296.6±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) =  2.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  702.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  307.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.88E-017  (Modified Grain method)
    Subcooled liquid VP: 1.43E-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):  55.62
       log Kow used: 2.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.42969 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.41E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.384E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.03  (KowWin est)
  Log Kaw used:  -17.239  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.269
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8759
   Biowin2 (Non-Linear Model)     :   0.7601
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1080  (months      )
   Biowin4 (Primary Survey Model) :   3.3369  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2942
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8039
 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):  1.91E-011 Pa (1.43E-013 mm Hg)
  Log Koa (Koawin est  ): 19.269
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.57E+005 
       Octanol/air (Koa) model:  4.56E+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 =  63.4962 E-12 cm3/molecule-sec
      Half-Life =     0.168 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.021 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    :  559.9
      Log Koc:  2.748 

 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 = 0.861 (BCF = 7.267)
       log Kow used: 2.03 (estimated)

 Volatilization from Water:
    Henry LC:  1.41E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  8.32E+015  hours   (3.467E+014 days)
    Half-Life from Model Lake : 9.077E+016  hours   (3.782E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.27  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.18  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       1.47e-005       4.04         1000       
   Water     22.5            1.44e+003    1000       
   Soil      77.4            2.88e+003    1000       
   Sediment  0.0922          1.3e+004     0          
     Persistence Time: 1.92e+003 hr

    Click to predict properties on the Chemicalize site


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