ChemSpider 2D Image | 2-(1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)-N-ethyl-N-(3-fluorobenzyl)acetamide | C18H20FN5O3

2-(1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)-N-ethyl-N-(3-fluorobenzyl)acetamide

  • Molecular FormulaC18H20FN5O3
  • Average mass373.382 Da
  • Monoisotopic mass373.155029 Da
  • ChemSpider ID11024888

More details:






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

2-(1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)-N-ethyl-N-(3-fluorbenzyl)acetamid [German] [ACD/IUPAC Name]
2-(1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)-N-ethyl-N-(3-fluorobenzyl)acetamide [ACD/IUPAC Name]
2-(1,3-Diméthyl-2,6-dioxo-1,2,3,6-tétrahydro-7H-purin-7-yl)-N-éthyl-N-(3-fluorobenzyl)acétamide [French] [ACD/IUPAC Name]
7H-Purine-7-acetamide, N-ethyl-N-[(3-fluorophenyl)methyl]-1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 602.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.6±3.0 kJ/mol
Flash Point: 318.0±34.3 °C
Index of Refraction: 1.631
Molar Refractivity: 98.6±0.5 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.50
ACD/LogD (pH 5.5): 1.66
ACD/BCF (pH 5.5): 10.67
ACD/KOC (pH 5.5): 189.54
ACD/LogD (pH 7.4): 1.66
ACD/BCF (pH 7.4): 10.67
ACD/KOC (pH 7.4): 189.54
Polar Surface Area: 79 Å2
Polarizability: 39.1±0.5 10-24cm3
Surface Tension: 50.0±7.0 dyne/cm
Molar Volume: 276.8±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) =  1.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  614.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  266.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7E-014  (Modified Grain method)
    Subcooled liquid VP: 3.09E-011 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):  115.6
       log Kow used: 1.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  147.04 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.28E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.975E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.86  (KowWin est)
  Log Kaw used:  -15.873  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.733
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0301
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9129  (months      )
   Biowin4 (Primary Survey Model) :   3.5279  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1692
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4030
 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):  4.12E-009 Pa (3.09E-011 mm Hg)
  Log Koa (Koawin est  ): 17.733
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  728 
       Octanol/air (Koa) model:  1.33E+005 
   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 =  48.8781 E-12 cm3/molecule-sec
      Half-Life =     0.219 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.626 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    :  187.2
      Log Koc:  2.272 

 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 = 0.731 (BCF = 5.38)
       log Kow used: 1.86 (estimated)

 Volatilization from Water:
    Henry LC:  3.28E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.449E+014  hours   (1.437E+013 days)
    Half-Life from Model Lake : 3.763E+015  hours   (1.568E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.14  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.04  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       1.35e-006       5.25         1000       
   Water     26.3            1.44e+003    1000       
   Soil      73.6            2.88e+003    1000       
   Sediment  0.0891          1.3e+004     0          
     Persistence Time: 1.76e+003 hr




                    

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