ChemSpider 2D Image | [(2,3-difluorophenyl)methyl][(1,3-dimethylpyrazol-4-yl)methyl]amine | C13H15F2N3

[(2,3-difluorophenyl)methyl][(1,3-dimethylpyrazol-4-yl)methyl]amine

  • Molecular FormulaC13H15F2N3
  • Average mass251.275 Da
  • Monoisotopic mass251.123398 Da
  • ChemSpider ID12564655

More details:

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

[(2,3-difluorophenyl)methyl][(1,3-dimethyl-1H-pyrazol-4-yl)methyl]amine
[(2,3-difluorophenyl)methyl][(1,3-dimethylpyrazol-4-yl)methyl]amine
1-(2,3-Difluorophenyl)-N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]methanamine [ACD/IUPAC Name]
1-(2,3-Difluorophényl)-N-[(1,3-diméthyl-1H-pyrazol-4-yl)méthyl]méthanamine [French] [ACD/IUPAC Name]
1-(2,3-Difluorphenyl)-N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]methanamin [German] [ACD/IUPAC Name]
1006473-17-1 [RN]
1H-Pyrazole-4-methanamine, N-[(2,3-difluorophenyl)methyl]-1,3-dimethyl- [ACD/Index Name]
N-(2,3-difluorobenzyl)-N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]amine
1-(2,3-difluorophenyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]methanamine
AG-C-13777
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 345.8±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 59.0±3.0 kJ/mol
    Flash Point: 162.9±26.5 °C
    Index of Refraction: 1.552
    Molar Refractivity: 66.8±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.84
    ACD/LogD (pH 5.5): 0.56
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 7.17
    ACD/LogD (pH 7.4): 2.11
    ACD/BCF (pH 7.4): 20.23
    ACD/KOC (pH 7.4): 251.70
    Polar Surface Area: 30 Å2
    Polarizability: 26.5±0.5 10-24cm3
    Surface Tension: 34.1±7.0 dyne/cm
    Molar Volume: 209.2±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) =  2.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  328.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  117.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.04E-005  (Modified Grain method)
    Subcooled liquid VP: 0.00042 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):  1925
       log Kow used: 2.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2312 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.38E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.657E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.45  (KowWin est)
  Log Kaw used:  -7.012  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.462
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.7836
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7796  (months      )
   Biowin4 (Primary Survey Model) :   3.4869  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0040
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1656
 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):  0.056 Pa (0.00042 mm Hg)
  Log Koa (Koawin est  ): 9.462
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.36E-005 
       Octanol/air (Koa) model:  0.000711 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00193 
       Mackay model           :  0.00427 
       Octanol/air (Koa) model:  0.0538 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 192.3515 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.667 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0031 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9327
      Log Koc:  3.970 

 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 = 1.185 (BCF = 15.31)
       log Kow used: 2.45 (estimated)

 Volatilization from Water:
    Henry LC:  2.38E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   3.9E+005  hours   (1.625E+004 days)
    Half-Life from Model Lake : 4.254E+006  hours   (1.773E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.96  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.86  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       0.0108          1.33         1000       
   Water     16.7            1.44e+003    1000       
   Soil      83.2            2.88e+003    1000       
   Sediment  0.13            1.3e+004     0          
     Persistence Time: 1.98e+003 hr

    Click to predict properties on the Chemicalize site


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