ChemSpider 2D Image | MFCD01956767 | C22H20ClN5O3S

MFCD01956767

  • Molecular FormulaC22H20ClN5O3S
  • Average mass469.944 Da
  • Monoisotopic mass469.097534 Da
  • ChemSpider ID850017

More details:

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

2-{[7-(2-Chlorbenzyl)-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl]sulfanyl}-N-phenylacetamid [German] [ACD/IUPAC Name]
2-{[7-(2-Chlorobenzyl)-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl]sulfanyl}-N-phenylacetamide [ACD/IUPAC Name]
2-{[7-(2-Chlorobenzyl)-1,3-diméthyl-2,6-dioxo-2,3,6,7-tétrahydro-1H-purin-8-yl]sulfanyl}-N-phénylacétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[[7-[(2-chlorophenyl)methyl]-2,3,6,7-tetrahydro-1,3-dimethyl-2,6-dioxo-1H-purin-8-yl]thio]-N-phenyl- [ACD/Index Name]
MFCD01956767
2-([7-(2-CHLOROBENZYL)-1,3-DIMETHYL-2,6-DIOXO-2,3,6,7-TETRAHYDRO-1H-PURIN-8-YL]SULFANYL)-N-PHENYLACETAMIDE
2-({7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl}sulfanyl)-N-phenylacetamide
2-[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-N-phenylacetamide
374544-77-1 [RN]

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

BAS 01547191 [DBID]
ZINC00625460 [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: 1.696
    Molar Refractivity: 126.3±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.72
    ACD/LogD (pH 5.5): 4.50
    ACD/BCF (pH 5.5): 1549.33
    ACD/KOC (pH 5.5): 6685.00
    ACD/LogD (pH 7.4): 4.50
    ACD/BCF (pH 7.4): 1549.33
    ACD/KOC (pH 7.4): 6685.03
    Polar Surface Area: 113 Å2
    Polarizability: 50.1±0.5 10-24cm3
    Surface Tension: 58.3±7.0 dyne/cm
    Molar Volume: 328.1±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) =  3.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  770.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  338.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.61E-019  (Modified Grain method)
    Subcooled liquid VP: 2.08E-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):  0.502
       log Kow used: 3.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.014533 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.23E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.910E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.92  (KowWin est)
  Log Kaw used:  -18.670  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.590
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6796
   Biowin2 (Non-Linear Model)     :   0.2333
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9218  (months      )
   Biowin4 (Primary Survey Model) :   3.2147  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4847
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9152
 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):  2.77E-013 Pa (2.08E-015 mm Hg)
  Log Koa (Koawin est  ): 22.590
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.08E+007 
       Octanol/air (Koa) model:  9.55E+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 =  58.6007 E-12 cm3/molecule-sec
      Half-Life =     0.183 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.190 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    :  7385
      Log Koc:  3.868 

 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 = 2.317 (BCF = 207.5)
       log Kow used: 3.92 (estimated)

 Volatilization from Water:
    Henry LC:  5.23E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.427E+017  hours   (1.011E+016 days)
    Half-Life from Model Lake : 2.647E+018  hours   (1.103E+017 days)

 Removal In Wastewater Treatment:
    Total removal:              26.55  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    26.26  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       3.09e-005       4.38         1000       
   Water     8.59            1.44e+003    1000       
   Soil      89.3            2.88e+003    1000       
   Sediment  2.12            1.3e+004     0          
     Persistence Time: 2.91e+003 hr

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