ChemSpider 2D Image | 1,1,1,3,3,3-Hexafluoro-2-[3-methyl-1-phenyl-5-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)-1H-pyrazol-4-yl]-2-propanol | C19H20F6N4O

1,1,1,3,3,3-Hexafluoro-2-[3-methyl-1-phenyl-5-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)-1H-pyrazol-4-yl]-2-propanol

  • Molecular FormulaC19H20F6N4O
  • Average mass434.379 Da
  • Monoisotopic mass434.154144 Da
  • ChemSpider ID2535158

More details:

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

1,1,1,3,3,3-Hexafluor-2-[3-methyl-1-phenyl-5-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)-1H-pyrazol-4-yl]-2-propanol [German] [ACD/IUPAC Name]
1,1,1,3,3,3-Hexafluoro-2-[3-methyl-1-phenyl-5-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)-1H-pyrazol-4-yl]-2-propanol [ACD/IUPAC Name]
1,1,1,3,3,3-Hexafluoro-2-[3-méthyl-1-phényl-5-(3,4,5,6-tétrahydro-2H-azépin-7-ylamino)-1H-pyrazol-4-yl]-2-propanol [French] [ACD/IUPAC Name]
1H-Pyrazole-4-methanol, 3-methyl-1-phenyl-5-[(3,4,5,6-tetrahydro-2H-azepin-7-yl)amino]-α,α-bis(trifluoromethyl)- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 523.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 84.0±3.0 kJ/mol
Flash Point: 270.6±30.1 °C
Index of Refraction: 1.544
Molar Refractivity: 97.1±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.41
ACD/LogD (pH 5.5): 1.68
ACD/BCF (pH 5.5): 3.71
ACD/KOC (pH 5.5): 24.16
ACD/LogD (pH 7.4): 2.04
ACD/BCF (pH 7.4): 8.53
ACD/KOC (pH 7.4): 55.55
Polar Surface Area: 62 Å2
Polarizability: 38.5±0.5 10-24cm3
Surface Tension: 37.4±7.0 dyne/cm
Molar Volume: 307.6±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) =  5.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  447.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.48E-010  (Modified Grain method)
    Subcooled liquid VP: 7.48E-009 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):  0.02716
       log Kow used: 5.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.50433 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Benzyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.57E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.115E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.66  (KowWin est)
  Log Kaw used:  -12.729  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.389
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.7350
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.8134  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.3468  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3848
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0068
 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):  9.97E-007 Pa (7.48E-009 mm Hg)
  Log Koa (Koawin est  ): 18.389
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.01 
       Octanol/air (Koa) model:  6.01E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.4644 E-12 cm3/molecule-sec
      Half-Life =     0.230 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.762 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.608E+004
      Log Koc:  4.663 

 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 = 3.662 (BCF = 4590)
       log Kow used: 5.66 (estimated)

 Volatilization from Water:
    Henry LC:  4.57E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.67E+011  hours   (1.113E+010 days)
    Half-Life from Model Lake : 2.913E+012  hours   (1.214E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              89.99  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.24  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       7.97e-007       5.52         1000       
   Water     1.68            4.32e+003    1000       
   Soil      67.1            8.64e+003    1000       
   Sediment  31.2            3.89e+004    0          
     Persistence Time: 1.17e+004 hr

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