ChemSpider 2D Image | 3,4-Difluoro-N-[3-(imidazo[1,2-a]pyrimidin-2-yl)phenyl]benzamide | C19H12F2N4O

3,4-Difluoro-N-[3-(imidazo[1,2-a]pyrimidin-2-yl)phenyl]benzamide

  • Molecular FormulaC19H12F2N4O
  • Average mass350.322 Da
  • Monoisotopic mass350.097931 Da
  • ChemSpider ID5431332

More details:

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

3,4-Difluor-N-[3-(imidazo[1,2-a]pyrimidin-2-yl)phenyl]benzamid [German] [ACD/IUPAC Name]
3,4-Difluoro-N-[3-(imidazo[1,2-a]pyrimidin-2-yl)phenyl]benzamide [ACD/IUPAC Name]
3,4-Difluoro-N-[3-(imidazo[1,2-a]pyrimidin-2-yl)phényl]benzamide [French] [ACD/IUPAC Name]
Benzamide, 3,4-difluoro-N-(3-imidazo[1,2-a]pyrimidin-2-ylphenyl)- [ACD/Index Name]
3,4-difluoro-N-(3-(imidazo[1,2-a]pyrimidin-2-yl)phenyl)benzamide
3,4-difluoro-N-(3-{imidazo[1,2-a]pyrimidin-2-yl}phenyl)benzamide
3,4-difluoro-N-(3-imidazo[1,2-a]pyrimidin-2-ylphenyl)benzamide
863020-27-3 [RN]

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

ZINC04033029 [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: 1.664
    Molar Refractivity: 93.6±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.26
    ACD/LogD (pH 5.5): 2.67
    ACD/BCF (pH 5.5): 60.17
    ACD/KOC (pH 5.5): 612.32
    ACD/LogD (pH 7.4): 2.77
    ACD/BCF (pH 7.4): 75.42
    ACD/KOC (pH 7.4): 767.53
    Polar Surface Area: 59 Å2
    Polarizability: 37.1±0.5 10-24cm3
    Surface Tension: 49.2±7.0 dyne/cm
    Molar Volume: 252.3±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) =  3.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  577.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.05E-012  (Modified Grain method)
    Subcooled liquid VP: 2.83E-010 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):  5.135
       log Kow used: 3.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  34.477 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.22E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.426E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.61  (KowWin est)
  Log Kaw used:  -14.042  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.652
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.8291
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5569  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.5746  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0783
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7815
 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):  3.77E-008 Pa (2.83E-010 mm Hg)
  Log Koa (Koawin est  ): 17.652
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  79.5 
       Octanol/air (Koa) model:  1.1E+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 =  84.8627 E-12 cm3/molecule-sec
      Half-Life =     0.126 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.512 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    :  2598
      Log Koc:  3.415 

 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 = 2.077 (BCF = 119.3)
       log Kow used: 3.61 (estimated)

 Volatilization from Water:
    Henry LC:  2.22E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.936E+012  hours   (2.057E+011 days)
    Half-Life from Model Lake : 5.385E+013  hours   (2.244E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              15.79  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    15.58  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       2.05e-006       3.02         1000       
   Water     4.58            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.677           3.89e+004    0          
     Persistence Time: 7.73e+003 hr

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