ChemSpider 2D Image | MFCD00653132 | C19H23N5O3S

MFCD00653132

  • Molecular FormulaC19H23N5O3S
  • Average mass401.483 Da
  • Monoisotopic mass401.152161 Da
  • ChemSpider ID850161

More details:

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

2-[(7-isopentyl-3-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)thio]-N-phenylacetamide
2-{[3-Methyl-7-(3-methylbutyl)-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl]sulfanyl}-N-phenylacetamid [German] [ACD/IUPAC Name]
2-{[3-Methyl-7-(3-methylbutyl)-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl]sulfanyl}-N-phenylacetamide [ACD/IUPAC Name]
2-{[3-Méthyl-7-(3-méthylbutyl)-2,6-dioxo-2,3,6,7-tétrahydro-1H-purin-8-yl]sulfanyl}-N-phénylacétamide [French] [ACD/IUPAC Name]
Acetamide, N-phenyl-2-[[2,3,6,7-tetrahydro-3-methyl-7-(3-methylbutyl)-2,6-dioxo-1H-purin-8-yl]thio]- [ACD/Index Name]
MFCD00653132
2-((7-isopentyl-3-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)thio)-N-phenylacetamide
2-(3-ME-7-(3-ME-BU)-2,6-DIOXO-2,3,6,7-4H-1H-PURIN-8-YLSULFANYL)-N-PH-ACETAMIDE
2-[(7-isopentyl-3-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)sulfanyl]-N-phenylacetamide
2-[3-methyl-7-(3-methylbutyl)-2,6-dioxopurin-8-yl]sulfanyl-N-phenylacetamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00288332 [DBID]
ZINC00625819 [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: 1.671
    Molar Refractivity: 109.3±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.58
    ACD/LogD (pH 5.5): 3.19
    ACD/BCF (pH 5.5): 157.16
    ACD/KOC (pH 5.5): 1299.40
    ACD/LogD (pH 7.4): 3.19
    ACD/BCF (pH 7.4): 155.75
    ACD/KOC (pH 7.4): 1287.73
    Polar Surface Area: 122 Å2
    Polarizability: 43.3±0.5 10-24cm3
    Surface Tension: 54.8±7.0 dyne/cm
    Molar Volume: 292.2±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) =  3.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  759.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  333.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.28E-018  (Modified Grain method)
    Subcooled liquid VP: 4.09E-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):  5.071
       log Kow used: 3.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.6162 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.24E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.333E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.25  (KowWin est)
  Log Kaw used:  -17.295  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.545
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8946
   Biowin2 (Non-Linear Model)     :   0.8579
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2797  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4788  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2158
   Biowin6 (MITI Non-Linear Model):   0.0018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3174
 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):  5.45E-013 Pa (4.09E-015 mm Hg)
  Log Koa (Koawin est  ): 20.545
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.5E+006 
       Octanol/air (Koa) model:  8.61E+007 
   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 =  60.7206 E-12 cm3/molecule-sec
      Half-Life =     0.176 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.114 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    :  849.5
      Log Koc:  2.929 

 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 = 1.799 (BCF = 62.97)
       log Kow used: 3.25 (estimated)

 Volatilization from Water:
    Henry LC:  1.24E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.461E+015  hours   (3.942E+014 days)
    Half-Life from Model Lake : 1.032E+017  hours   (4.3E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               8.47  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.33  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       0.000575        4.23         1000       
   Water     12.1            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  0.487           8.1e+003     0          
     Persistence Time: 1.81e+003 hr

    Click to predict properties on the Chemicalize site


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