ChemSpider 2D Image | 5-IMINO-4-(3-TRIFLUOROMETHYL-PHENYLAZO)-5H-PYRAZOL-3-YLAMINE | C10H7F3N6

5-IMINO-4-(3-TRIFLUOROMETHYL-PHENYLAZO)-5H-PYRAZOL-3-YLAMINE

  • Molecular FormulaC10H7F3N6
  • Average mass268.198 Da
  • Monoisotopic mass268.068420 Da
  • ChemSpider ID20163060
  • Double-bond stereo - Double-bond stereo


More details:






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

3H-Pyrazol-5-amine, 3-imino-4-[(E)-2-[3-(trifluoromethyl)phenyl]diazenyl]- [ACD/Index Name]
3-Imino-4-{(E)-[3-(trifluormethyl)phenyl]diazenyl}-3H-pyrazol-5-amin [German] [ACD/IUPAC Name]
3-Imino-4-{(E)-[3-(trifluoromethyl)phenyl]diazenyl}-3H-pyrazol-5-amine [ACD/IUPAC Name]
3-Imino-4-{(E)-[3-(trifluorométhyl)phényl]diazényl}-3H-pyrazol-5-amine [French] [ACD/IUPAC Name]
5-IMINO-4-(3-TRIFLUOROMETHYL-PHENYLAZO)-5H-PYRAZOL-3-YLAMINE
3,5-Pyrazolediamine Inhibitor, 3
3-imino-4-[(E)-2-[3-(trifluoromethyl)phenyl]diazen-1-yl]-3H-pyrazol-5-amine
5-imino-4-[(E)-2-[3-(trifluoromethyl)phenyl]diazen-1-yl]pyrazol-3-amine

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

Density: 1.6±0.1 g/cm3
Boiling Point: 286.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.5±3.0 kJ/mol
Flash Point: 126.8±30.1 °C
Index of Refraction: 1.653
Molar Refractivity: 59.7±0.5 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.74
ACD/LogD (pH 5.5): 2.62
ACD/BCF (pH 5.5): 57.03
ACD/KOC (pH 5.5): 626.96
ACD/LogD (pH 7.4): 2.62
ACD/BCF (pH 7.4): 57.65
ACD/KOC (pH 7.4): 633.87
Polar Surface Area: 99 Å2
Polarizability: 23.7±0.5 10-24cm3
Surface Tension: 52.8±7.0 dyne/cm
Molar Volume: 163.1±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) =  1.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  368.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  148.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.7E-006  (Modified Grain method)
    Subcooled liquid VP: 4.89E-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):  738.2
       log Kow used: 1.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24.167 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.25E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.291E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.14  (KowWin est)
  Log Kaw used:  -6.593  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.733
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2304
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5172  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1241  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0592
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6317
 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):  0.00652 Pa (4.89E-005 mm Hg)
  Log Koa (Koawin est  ): 7.733
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00046 
       Octanol/air (Koa) model:  1.33E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0163 
       Mackay model           :  0.0355 
       Octanol/air (Koa) model:  0.00106 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.9153 E-12 cm3/molecule-sec
      Half-Life =     0.447 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.367 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.0259 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  883.7
      Log Koc:  2.946 

 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 = 1.000 (BCF = 10)
       log Kow used: 1.14 (estimated)

 Volatilization from Water:
    Henry LC:  6.25E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.534E+005  hours   (6392 days)
    Half-Life from Model Lake : 1.674E+006  hours   (6.974E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       0.045           10           1000       
   Water     45.8            4.32e+003    1000       
   Soil      54.1            8.64e+003    1000       
   Sediment  0.103           3.89e+004    0          
     Persistence Time: 1.64e+003 hr




                    

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