ChemSpider 2D Image | MFCD02737558 | C23H23N5O3S

MFCD02737558

  • Molecular FormulaC23H23N5O3S
  • Average mass449.525 Da
  • Monoisotopic mass449.152161 Da
  • ChemSpider ID855850

More details:

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

2-{[1,3-Dimethyl-7-(3-methylbenzyl)-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl]sulfanyl}-N-phenylacetamid [German] [ACD/IUPAC Name]
2-{[1,3-Dimethyl-7-(3-methylbenzyl)-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl]sulfanyl}-N-phenylacetamide [ACD/IUPAC Name]
2-{[1,3-Diméthyl-7-(3-méthylbenzyl)-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-1,3-dimethyl-7-[(3-methylphenyl)methyl]-2,6-dioxo-1H-purin-8-yl]thio]- [ACD/Index Name]
MFCD02737558
2-({1,3-dimethyl-7-[(3-methylphenyl)methyl]-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl}sulfanyl)-N-phenylacetamide
2-[1,3-dimethyl-7-[(3-methylphenyl)methyl]-2,6-dioxopurin-8-yl]sulfanyl-N-phenylacetamide
377056-81-0 [RN]
Benzoic acid, 4-(aminomethyl)- (9CI) [ACD/Index Name]
ZINC00637541

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

BAS 03182731 [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: 1.679
    Molar Refractivity: 126.1±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.58
    ACD/LogD (pH 5.5): 4.11
    ACD/BCF (pH 5.5): 785.05
    ACD/KOC (pH 5.5): 4109.31
    ACD/LogD (pH 7.4): 4.11
    ACD/BCF (pH 7.4): 785.06
    ACD/KOC (pH 7.4): 4109.33
    Polar Surface Area: 113 Å2
    Polarizability: 50.0±0.5 10-24cm3
    Surface Tension: 54.9±7.0 dyne/cm
    Molar Volume: 334.0±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) =  3.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  763.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  335.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.66E-019  (Modified Grain method)
    Subcooled liquid VP: 3.24E-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):  0.8185
       log Kow used: 3.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.020399 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.79E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.981E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.82  (KowWin est)
  Log Kaw used:  -18.497  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.317
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9264
   Biowin2 (Non-Linear Model)     :   0.8446
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0987  (months      )
   Biowin4 (Primary Survey Model) :   3.3410  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3886
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8847
 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):  4.32E-013 Pa (3.24E-015 mm Hg)
  Log Koa (Koawin est  ): 22.317
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.94E+006 
       Octanol/air (Koa) model:  5.09E+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 =  69.7141 E-12 cm3/molecule-sec
      Half-Life =     0.153 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.841 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    :  7234
      Log Koc:  3.859 

 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 = 2.242 (BCF = 174.7)
       log Kow used: 3.82 (estimated)

 Volatilization from Water:
    Henry LC:  7.79E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.594E+017  hours   (6.64E+015 days)
    Half-Life from Model Lake : 1.738E+018  hours   (7.243E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              22.57  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    22.31  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       2.9e-005        3.68         1000       
   Water     8.72            1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  1.68            1.3e+004     0          
     Persistence Time: 2.89e+003 hr

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