ChemSpider 2D Image | 2-[8-(4-Fluorophenyl)-3,4-dioxo-3,4,7,8-tetrahydroimidazo[2,1-c][1,2,4]triazin-2(6H)-yl]-N-(tetrahydro-2-furanylmethyl)acetamide | C18H20FN5O4

2-[8-(4-Fluorophenyl)-3,4-dioxo-3,4,7,8-tetrahydroimidazo[2,1-c][1,2,4]triazin-2(6H)-yl]-N-(tetrahydro-2-furanylmethyl)acetamide

  • Molecular FormulaC18H20FN5O4
  • Average mass389.381 Da
  • Monoisotopic mass389.149933 Da
  • ChemSpider ID20996017

More details:






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

2-[8-(4-Fluorophenyl)-3,4-dioxo-3,4,7,8-tetrahydroimidazo[2,1-c][1,2,4]triazin-2(6H)-yl]-N-(tetrahydro-2-furanylmethyl)acetamide [ACD/IUPAC Name]
2-[8-(4-Fluorophényl)-3,4-dioxo-3,4,7,8-tétrahydroimidazo[2,1-c][1,2,4]triazin-2(6H)-yl]-N-(tétrahydro-2-furanylméthyl)acétamide [French] [ACD/IUPAC Name]
2-[8-(4-Fluorphenyl)-3,4-dioxo-3,4,7,8-tetrahydroimidazo[2,1-c][1,2,4]triazin-2(6H)-yl]-N-(tetrahydro-2-furanylmethyl)acetamid [German] [ACD/IUPAC Name]
Imidazo[2,1-c][1,2,4]triazine-2(6H)-acetamide, 8-(4-fluorophenyl)-3,4,7,8-tetrahydro-3,4-dioxo-N-[(tetrahydro-2-furanyl)methyl]- [ACD/Index Name]
2-(8-(4-fluorophenyl)-3,4-dioxo-3,4,7,8-tetrahydroimidazo[2,1-c][1,2,4]triazin-2(6H)-yl)-N-((tetrahydrofuran-2-yl)methyl)acetamide

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.700
Molar Refractivity: 97.1±0.5 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: -2.52
ACD/LogD (pH 5.5): -1.55
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.40
ACD/LogD (pH 7.4): -1.55
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.40
Polar Surface Area: 95 Å2
Polarizability: 38.5±0.5 10-24cm3
Surface Tension: 63.2±7.0 dyne/cm
Molar Volume: 251.2±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) =  0.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  628.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  272.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.54E-014  (Modified Grain method)
    Subcooled liquid VP: 1.34E-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):  608.5
       log Kow used: 0.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.06E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.139E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.90  (KowWin est)
  Log Kaw used:  -19.431  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.331
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1749
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8146  (months      )
   Biowin4 (Primary Survey Model) :   3.7005  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0686
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4473
 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):  1.79E-009 Pa (1.34E-011 mm Hg)
  Log Koa (Koawin est  ): 20.331
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.68E+003 
       Octanol/air (Koa) model:  5.26E+007 
   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 = 112.8230 E-12 cm3/molecule-sec
      Half-Life =     0.095 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.138 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    :  65.63
      Log Koc:  1.817 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.90 (estimated)

 Volatilization from Water:
    Henry LC:  9.06E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.275E+018  hours   (5.313E+016 days)
    Half-Life from Model Lake : 1.391E+019  hours   (5.796E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       1.24e-009       2.28         1000       
   Water     44.4            1.44e+003    1000       
   Soil      55.5            2.88e+003    1000       
   Sediment  0.0931          1.3e+004     0          
     Persistence Time: 1.26e+003 hr




                    

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