ChemSpider 2D Image | 1-(2-Chloro-4-fluorobenzyl)-1H-pyrazol-3-amine | C10H9ClFN3

1-(2-Chloro-4-fluorobenzyl)-1H-pyrazol-3-amine

  • Molecular FormulaC10H9ClFN3
  • Average mass225.650 Da
  • Monoisotopic mass225.046906 Da
  • ChemSpider ID5385135

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

1-(2-Chlor-4-fluorbenzyl)-1H-pyrazol-3-amin [German] [ACD/IUPAC Name]
1-(2-Chloro-4-fluorobenzyl)-1H-pyrazol-3-amine [ACD/IUPAC Name]
1-(2-Chloro-4-fluorobenzyl)-1H-pyrazol-3-amine [French] [ACD/IUPAC Name]
1H-Pyrazol-3-amine, 1-[(2-chloro-4-fluorophenyl)methyl]- [ACD/Index Name]
[1001757-50-1]
1-(2-Chloro-4-fluoro-benzyl)-1 H -pyrazol-3-ylamine
1-(2-CHLORO-4-FLUORO-BENZYL)-1H-PYRAZOL-3-YLAMINE
1-(2-Chloro-4-fluorobenzyl)pyrazol-3-ylamine
1-[(2-chloro-4-fluorophenyl)methyl]-1H-pyrazol-3-amine
1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-amine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02578489 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 396.4±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.7±3.0 kJ/mol
Flash Point: 193.6±26.5 °C
Index of Refraction: 1.625
Molar Refractivity: 56.9±0.5 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.37
ACD/LogD (pH 5.5): 2.36
ACD/BCF (pH 5.5): 36.38
ACD/KOC (pH 5.5): 453.25
ACD/LogD (pH 7.4): 2.37
ACD/BCF (pH 7.4): 37.12
ACD/KOC (pH 7.4): 462.50
Polar Surface Area: 44 Å2
Polarizability: 22.6±0.5 10-24cm3
Surface Tension: 46.6±7.0 dyne/cm
Molar Volume: 161.1±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) =  2.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  336.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  116.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.39E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000272 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):  391.2
       log Kow used: 2.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1619.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.94E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.573E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.24  (KowWin est)
  Log Kaw used:  -7.101  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.341
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5860
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9520  (months      )
   Biowin4 (Primary Survey Model) :   3.2619  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1079
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3285
 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):  0.0363 Pa (0.000272 mm Hg)
  Log Koa (Koawin est  ): 9.341
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.27E-005 
       Octanol/air (Koa) model:  0.000538 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00298 
       Mackay model           :  0.00657 
       Octanol/air (Koa) model:  0.0413 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.9340 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.639 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00478 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  481
      Log Koc:  2.682 

 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 = 1.026 (BCF = 10.62)
       log Kow used: 2.24 (estimated)

 Volatilization from Water:
    Henry LC:  1.94E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.533E+005  hours   (1.889E+004 days)
    Half-Life from Model Lake : 4.946E+006  hours   (2.061E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.54  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.44  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       0.00998         1.28         1000       
   Water     19.7            1.44e+003    1000       
   Soil      80.1            2.88e+003    1000       
   Sediment  0.108           1.3e+004     0          
     Persistence Time: 1.85e+003 hr




                    

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