ChemSpider 2D Image | ICI-162846 | C11H17F3N6O

ICI-162846

  • Molecular FormulaC11H17F3N6O
  • Average mass306.288 Da
  • Monoisotopic mass306.141602 Da
  • ChemSpider ID118783

More details:

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

1H-Pyrazole-1-pentanamide, 3-[[(E)-amino[(2,2,2-trifluoroethyl)imino]methyl]amino]- [ACD/Index Name]
5-{3-[N''-(2,2,2-Trifluorethyl)carbamimidamido]-1H-pyrazol-1-yl}pentanamid [German] [ACD/IUPAC Name]
5-{3-[N''-(2,2,2-Trifluoroethyl)carbamimidamido]-1H-pyrazol-1-yl}pentanamide [ACD/IUPAC Name]
5-{3-[N''-(2,2,2-Trifluoroéthyl)carbamimidamido]-1H-pyrazol-1-yl}pentanamide [French] [ACD/IUPAC Name]
84545-30-2 [RN]
ICI 162,846
ICI-162846
SJ96DC9C66
(E)-5-(3-(2-(2,2,2-trifluoroethyl)guanidino)-1H-pyrazol-1-yl)pentanamide
[84545-30-2] [RN]
More...

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

ICI 162846 [DBID]
NCGC00024812-01 [DBID]
Tocris-0833 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      Sold with the permission of AstraZeneca UK Ltd. Tocris Bioscience 833

    • Bio Activity:

      7-TM Receptors Tocris Bioscience 833
      A potent histamine H2 receptor antagonist. Tocris Bioscience 0833, 833
      Histamine H2 Receptors Tocris Bioscience 833
      Histamine Receptors Tocris Bioscience 833
      Potent H2 antagonist, active in vivo Tocris Bioscience 0833, 833

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

Density: 1.5±0.1 g/cm3
Boiling Point: 500.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.9±3.0 kJ/mol
Flash Point: 256.5±32.9 °C
Index of Refraction: 1.564
Molar Refractivity: 68.6±0.5 cm3
#H bond acceptors: 7
#H bond donors: 5
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 0.40
ACD/LogD (pH 5.5): 0.11
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 17.36
ACD/LogD (pH 7.4): 0.54
ACD/BCF (pH 7.4): 1.51
ACD/KOC (pH 7.4): 46.44
Polar Surface Area: 111 Å2
Polarizability: 27.2±0.5 10-24cm3
Surface Tension: 47.1±7.0 dyne/cm
Molar Volume: 211.1±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) =  0.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  433.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3E-008  (Modified Grain method)
    Subcooled liquid VP: 1.28E-006 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):  389.2
       log Kow used: 0.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8957e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.54E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.106E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.18  (KowWin est)
  Log Kaw used:  -16.201  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.381
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0577
   Biowin2 (Non-Linear Model)     :   0.0020
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8202  (months      )
   Biowin4 (Primary Survey Model) :   3.2285  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0855
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0705
 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):  0.000171 Pa (1.28E-006 mm Hg)
  Log Koa (Koawin est  ): 16.381
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0176 
       Octanol/air (Koa) model:  5.9E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.388 
       Mackay model           :  0.584 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 207.9702 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.617 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.486 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1026
      Log Koc:  3.011 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.18 (estimated)

 Volatilization from Water:
    Henry LC:  1.54E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.654E+014  hours   (2.772E+013 days)
    Half-Life from Model Lake : 7.259E+015  hours   (3.024E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       3.27e-011       1.23         1000       
   Water     48.4            1.44e+003    1000       
   Soil      51.5            2.88e+003    1000       
   Sediment  0.0955          1.3e+004     0          
     Persistence Time: 1.19e+003 hr

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