ChemSpider 2D Image | N-(2-Ethylphenyl)-2-[(1,3,7-trimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)sulfanyl]acetamide | C18H21N5O3S

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

  • Molecular FormulaC18H21N5O3S
  • Average mass387.456 Da
  • Monoisotopic mass387.136505 Da
  • ChemSpider ID915659

More details:

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

Acetamide, N-(2-ethylphenyl)-2-[(2,3,6,7-tetrahydro-1,3,7-trimethyl-2,6-dioxo-1H-purin-8-yl)thio]- [ACD/Index Name]
N-(2-Ethylphenyl)-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-Ethylphenyl)-2-[(1,3,7-trimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)sulfanyl]acetamide [ACD/IUPAC Name]
N-(2-Éthylphényl)-2-[(1,3,7-triméthyl-2,6-dioxo-2,3,6,7-tétrahydro-1H-purin-8-yl)sulfanyl]acétamide [French] [ACD/IUPAC Name]
N-(2-ethylphenyl)-2-(1,3,7-trimethyl-2,6-dioxo(1,3,7-trihydropurin-8-ylthio))acetamide
N-(2-Ethyl-phenyl)-2-(1,3,7-trimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-ylsulfanyl)-acetamide
N-(2-ethylphenyl)-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

A2977/0125477 [DBID]
BAS 04373538 [DBID]
TimTec1_006089 [DBID]
ZINC00780985 [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: 1.673
Molar Refractivity: 105.5±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.34
ACD/LogD (pH 5.5): 3.04
ACD/BCF (pH 5.5): 120.47
ACD/KOC (pH 5.5): 1074.22
ACD/LogD (pH 7.4): 3.04
ACD/BCF (pH 7.4): 120.47
ACD/KOC (pH 7.4): 1074.25
Polar Surface Area: 113 Å2
Polarizability: 41.8±0.5 10-24cm3
Surface Tension: 54.1±7.0 dyne/cm
Molar Volume: 281.4±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) =  2.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  690.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  301.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.37E-016  (Modified Grain method)
    Subcooled liquid VP: 2.92E-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):  66.16
       log Kow used: 2.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3902 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.28E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.826E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.04  (KowWin est)
  Log Kaw used:  -17.281  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.321
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8279
   Biowin2 (Non-Linear Model)     :   0.6846
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2139  (months      )
   Biowin4 (Primary Survey Model) :   3.4256  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2857
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5276
 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):  3.89E-011 Pa (2.92E-013 mm Hg)
  Log Koa (Koawin est  ): 19.321
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.71E+004 
       Octanol/air (Koa) model:  5.14E+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 =  59.9436 E-12 cm3/molecule-sec
      Half-Life =     0.178 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.141 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    :  338.6
      Log Koc:  2.530 

 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 = 0.871 (BCF = 7.439)
       log Kow used: 2.04 (estimated)

 Volatilization from Water:
    Henry LC:  1.28E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.004E+015  hours   (3.752E+014 days)
    Half-Life from Model Lake : 9.822E+016  hours   (4.093E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.28  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.19  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       6.28e-006       4.28         1000       
   Water     22.3            1.44e+003    1000       
   Soil      77.6            2.88e+003    1000       
   Sediment  0.0925          1.3e+004     0          
     Persistence Time: 1.93e+003 hr

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