ChemSpider 2D Image | 1-[4-Chloro-3-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyrazol-3-amine | C10H9ClF3N3

1-[4-Chloro-3-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyrazol-3-amine

  • Molecular FormulaC10H9ClF3N3
  • Average mass263.647 Da
  • Monoisotopic mass263.043701 Da
  • ChemSpider ID117208

More details:

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

1-[4-Chlor-3-(trifluormethyl)phenyl]-4,5-dihydro-1H-pyrazol-3-amin [German] [ACD/IUPAC Name]
1-[4-Chloro-3-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyrazol-3-amine [ACD/IUPAC Name]
1-[4-Chloro-3-(trifluorométhyl)phényl]-4,5-dihydro-1H-pyrazol-3-amine [French] [ACD/IUPAC Name]
1H-Pyrazol-3-amine, 1-[4-chloro-3-(trifluoromethyl)phenyl]-4,5-dihydro- [ACD/Index Name]
1-[4-chloro-3-(trifluoromethyl)phenyl]-4,5-dihydropyrazol-3-amine
1H-Pyrazol-3-amine, 1-(4-chloro-3-(trifluoromethyl)phenyl)-4,5-dihydro-
77992-21-3 [RN]
82628-37-3 [RN]
Ctmppa
N-(4-chloro-2-(trifluoromethyl)phenyl)-4,5-dihydro-1H-pyrazole-2-amine

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

Density: 1.5±0.1 g/cm3
Boiling Point: 361.7±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.8±3.0 kJ/mol
Flash Point: 172.5±30.7 °C
Index of Refraction: 1.578
Molar Refractivity: 57.2±0.5 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.68
ACD/LogD (pH 5.5): 2.66
ACD/BCF (pH 5.5): 62.01
ACD/KOC (pH 5.5): 667.72
ACD/LogD (pH 7.4): 2.66
ACD/BCF (pH 7.4): 62.03
ACD/KOC (pH 7.4): 667.99
Polar Surface Area: 42 Å2
Polarizability: 22.7±0.5 10-24cm3
Surface Tension: 41.1±7.0 dyne/cm
Molar Volume: 172.3±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) =  3.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  311.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  108.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000158  (Modified Grain method)
    Subcooled liquid VP: 0.00105 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):  35.15
       log Kow used: 3.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  360.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.05E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.559E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.22  (KowWin est)
  Log Kaw used:  -5.781  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.001
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0808
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8970  (months      )
   Biowin4 (Primary Survey Model) :   3.0276  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0502
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0925
 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):  0.14 Pa (0.00105 mm Hg)
  Log Koa (Koawin est  ): 9.001
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.14E-005 
       Octanol/air (Koa) model:  0.000246 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000773 
       Mackay model           :  0.00171 
       Octanol/air (Koa) model:  0.0193 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.2907 E-12 cm3/molecule-sec
      Half-Life =     1.290 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.481 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00124 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6108
      Log Koc:  3.786 

 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 = 1.781 (BCF = 60.41)
       log Kow used: 3.22 (estimated)

 Volatilization from Water:
    Henry LC:  4.05E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.347E+004  hours   (978.1 days)
    Half-Life from Model Lake : 2.562E+005  hours   (1.068E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               8.06  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.92  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       0.15            31           1000       
   Water     11.1            1.44e+003    1000       
   Soil      88.3            2.88e+003    1000       
   Sediment  0.474           1.3e+004     0          
     Persistence Time: 2.35e+003 hr

Click to predict properties on the Chemicalize site


Advertisement