ChemSpider 2D Image | N-(2,4-Dimethoxyphenyl)-2-[(7-isopropyl-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)sulfanyl]acetamide | C20H25N5O5S

N-(2,4-Dimethoxyphenyl)-2-[(7-isopropyl-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)sulfanyl]acetamide

  • Molecular FormulaC20H25N5O5S
  • Average mass447.508 Da
  • Monoisotopic mass447.157654 Da
  • ChemSpider ID994320

More details:

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

Acetamide, N-(2,4-dimethoxyphenyl)-2-[[2,3,6,7-tetrahydro-1,3-dimethyl-7-(1-methylethyl)-2,6-dioxo-1H-purin-8-yl]thio]- [ACD/Index Name]
N-(2,4-Dimethoxyphenyl)-2-[(7-isopropyl-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)sulfanyl]acetamid [German] [ACD/IUPAC Name]
N-(2,4-Dimethoxyphenyl)-2-[(7-isopropyl-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)sulfanyl]acetamide [ACD/IUPAC Name]
N-(2,4-Diméthoxyphényl)-2-[(7-isopropyl-1,3-diméthyl-2,6-dioxo-2,3,6,7-tétrahydro-1H-purin-8-yl)sulfanyl]acétamide [French] [ACD/IUPAC Name]

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

ASN 04456248 [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: 1.641
Molar Refractivity: 117.1±0.5 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 3.01
ACD/LogD (pH 5.5): 2.66
ACD/BCF (pH 5.5): 62.40
ACD/KOC (pH 5.5): 670.69
ACD/LogD (pH 7.4): 2.66
ACD/BCF (pH 7.4): 62.44
ACD/KOC (pH 7.4): 671.11
Polar Surface Area: 131 Å2
Polarizability: 46.4±0.5 10-24cm3
Surface Tension: 50.1±7.0 dyne/cm
Molar Volume: 324.7±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) =  2.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  731.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  320.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.13E-017  (Modified Grain method)
    Subcooled liquid VP: 2.42E-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):  26.22
       log Kow used: 2.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.58005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.39E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.538E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.07  (KowWin est)
  Log Kaw used:  -19.657  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.727
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0085
   Biowin2 (Non-Linear Model)     :   0.9790
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0398  (months      )
   Biowin4 (Primary Survey Model) :   3.5618  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0763
   Biowin6 (MITI Non-Linear Model):   0.0023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2793
 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):  3.23E-012 Pa (2.42E-014 mm Hg)
  Log Koa (Koawin est  ): 21.727
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.3E+005 
       Octanol/air (Koa) model:  1.31E+009 
   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 = 171.5752 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.748 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    :  167.2
      Log Koc:  2.223 

 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 = 0.896 (BCF = 7.874)
       log Kow used: 2.07 (estimated)

 Volatilization from Water:
    Henry LC:  5.39E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.298E+018  hours   (9.574E+016 days)
    Half-Life from Model Lake : 2.507E+019  hours   (1.044E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               2.31  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.22  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       3.56e-007       1.5          1000       
   Water     21.7            1.44e+003    1000       
   Soil      78.2            2.88e+003    1000       
   Sediment  0.0934          1.3e+004     0          
     Persistence Time: 1.96e+003 hr

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