ChemSpider 2D Image | 2-[(7-Butyl-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)sulfanyl]-N-(2-ethoxyphenyl)acetamide | C21H27N5O4S

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

  • Molecular FormulaC21H27N5O4S
  • Average mass445.535 Da
  • Monoisotopic mass445.178375 Da
  • ChemSpider ID2429702

More details:

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

2-[(7-Butyl-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)sulfanyl]-N-(2-ethoxyphenyl)acetamid [German] [ACD/IUPAC Name]
2-[(7-Butyl-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)sulfanyl]-N-(2-ethoxyphenyl)acetamide [ACD/IUPAC Name]
2-[(7-Butyl-1,3-diméthyl-2,6-dioxo-2,3,6,7-tétrahydro-1H-purin-8-yl)sulfanyl]-N-(2-éthoxyphényl)acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[(7-butyl-2,3,6,7-tetrahydro-1,3-dimethyl-2,6-dioxo-1H-purin-8-yl)thio]-N-(2-ethoxyphenyl)- [ACD/Index Name]

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

ASN 03801580 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.637
Molar Refractivity: 120.7±0.5 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.37
ACD/LogD (pH 5.5): 3.78
ACD/BCF (pH 5.5): 439.46
ACD/KOC (pH 5.5): 2712.66
ACD/LogD (pH 7.4): 3.78
ACD/BCF (pH 7.4): 439.51
ACD/KOC (pH 7.4): 2712.94
Polar Surface Area: 122 Å2
Polarizability: 47.8±0.5 10-24cm3
Surface Tension: 51.1±7.0 dyne/cm
Molar Volume: 336.0±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) =  3.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  737.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  323.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.85E-018  (Modified Grain method)
    Subcooled liquid VP: 1.61E-014 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):  3.968
       log Kow used: 3.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.061752 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.61E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.012E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.05  (KowWin est)
  Log Kaw used:  -18.182  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.232
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9859
   Biowin2 (Non-Linear Model)     :   0.9697
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4006  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7566  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0099
   Biowin6 (MITI Non-Linear Model):   0.0044
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4416
 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):  2.15E-012 Pa (1.61E-014 mm Hg)
  Log Koa (Koawin est  ): 21.232
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.4E+006 
       Octanol/air (Koa) model:  4.19E+008 
   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 =  64.8796 E-12 cm3/molecule-sec
      Half-Life =     0.165 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.978 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    :  933.7
      Log Koc:  2.970 

 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 = 1.647 (BCF = 44.34)
       log Kow used: 3.05 (estimated)

 Volatilization from Water:
    Henry LC:  1.61E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.676E+016  hours   (3.198E+015 days)
    Half-Life from Model Lake : 8.374E+017  hours   (3.489E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               6.14  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.01  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       1.8e-005        3.96         1000       
   Water     12.7            900          1000       
   Soil      87              1.8e+003     1000       
   Sediment  0.322           8.1e+003     0          
     Persistence Time: 1.79e+003 hr

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