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Search term: MF = 'C_{12}H_{9}F_{2}N_{3}O'
ChemSpider 2D Image | 3,4-Difluoro-N-(2-methyl-5-pyrimidinyl)benzamide | C12H9F2N3O

3,4-Difluoro-N-(2-methyl-5-pyrimidinyl)benzamide

  • Molecular FormulaC12H9F2N3O
  • Average mass249.216 Da
  • Monoisotopic mass249.071365 Da
  • ChemSpider ID8368290

More details:

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

3,4-Difluor-N-(2-methyl-5-pyrimidinyl)benzamid [German] [ACD/IUPAC Name]
3,4-Difluoro-N-(2-methyl-5-pyrimidinyl)benzamide [ACD/IUPAC Name]
3,4-Difluoro-N-(2-méthyl-5-pyrimidinyl)benzamide [French] [ACD/IUPAC Name]
582323-17-9 [RN]
Benzamide, 3,4-difluoro-N-(2-methyl-5-pyrimidinyl)- [ACD/Index Name]
3,4-Difluoro-N-(2-methylpyrimidin-5-yl)benzamide
Benzamide, 3,4-difluoro-N-(2-methyl-5-pyrimidinyl)- (9CI)

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 298.1±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.8±3.0 kJ/mol
Flash Point: 134.1±25.9 °C
Index of Refraction: 1.605
Molar Refractivity: 61.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.78
ACD/LogD (pH 5.5): 1.15
ACD/BCF (pH 5.5): 4.44
ACD/KOC (pH 5.5): 101.18
ACD/LogD (pH 7.4): 1.15
ACD/BCF (pH 7.4): 4.44
ACD/KOC (pH 7.4): 101.15
Polar Surface Area: 55 Å2
Polarizability: 24.5±0.5 10-24cm3
Surface Tension: 54.3±3.0 dyne/cm
Molar Volume: 179.4±3.0 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) =  2.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  395.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  163.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.97E-007  (Modified Grain method)
    Subcooled liquid VP: 1.06E-005 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):  219.4
       log Kow used: 2.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4334.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.95E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.934E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.39  (KowWin est)
  Log Kaw used:  -10.391  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.781
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.7263
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7055  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.6520  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2146
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5807
 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):  0.00141 Pa (1.06E-005 mm Hg)
  Log Koa (Koawin est  ): 12.781
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00212 
       Octanol/air (Koa) model:  1.48 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0712 
       Mackay model           :  0.145 
       Octanol/air (Koa) model:  0.992 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.6829 E-12 cm3/molecule-sec
      Half-Life =     3.987 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    47.840 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.108 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  170.7
      Log Koc:  2.232 

 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 = 1.137 (BCF = 13.7)
       log Kow used: 2.39 (estimated)

 Volatilization from Water:
    Henry LC:  9.95E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.289E+008  hours   (3.871E+007 days)
    Half-Life from Model Lake : 1.013E+010  hours   (4.222E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.82  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.72  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       3.47e-006       95.7         1000       
   Water     14.2            4.32e+003    1000       
   Soil      85.7            8.64e+003    1000       
   Sediment  0.104           3.89e+004    0          
     Persistence Time: 4.29e+003 hr

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