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Search term: MF = 'C_{11}H_{18}BrN_{5}O'
ChemSpider 2D Image | 4-Bromo-1,5-dimethyl-N-(4-methyl-1-piperazinyl)-1H-pyrazole-3-carboxamide | C11H18BrN5O

4-Bromo-1,5-dimethyl-N-(4-methyl-1-piperazinyl)-1H-pyrazole-3-carboxamide

  • Molecular FormulaC11H18BrN5O
  • Average mass316.198 Da
  • Monoisotopic mass315.069458 Da
  • ChemSpider ID3955804

More details:

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

1H-Pyrazole-3-carboxamide, 4-bromo-1,5-dimethyl-N-(4-methyl-1-piperazinyl)- [ACD/Index Name]
4-Brom-1,5-dimethyl-N-(4-methyl-1-piperazinyl)-1H-pyrazol-3-carboxamid [German] [ACD/IUPAC Name]
4-Bromo-1,5-dimethyl-N-(4-methyl-1-piperazinyl)-1H-pyrazole-3-carboxamide [ACD/IUPAC Name]
4-Bromo-1,5-diméthyl-N-(4-méthyl-1-pipérazinyl)-1H-pyrazole-3-carboxamide [French] [ACD/IUPAC Name]
(4-bromo-1,5-dimethylpyrazol-3-yl)-N-(4-methylpiperazinyl)carboxamide
4-Bromo-1,5-dimethyl-1H-pyrazole-3-carboxylic acid (4-methyl-piperazin-1-yl)-amide
4-bromo-1,5-dimethyl-N-(4-methylpiperazin-1-yl)-1H-pyrazole-3-carboxamide

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.654
Molar Refractivity: 74.0±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.63
ACD/LogD (pH 5.5): -0.81
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.21
ACD/LogD (pH 7.4): 0.07
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 24.41
Polar Surface Area: 53 Å2
Polarizability: 29.3±0.5 10-24cm3
Surface Tension: 50.6±7.0 dyne/cm
Molar Volume: 201.8±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) =  0.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  438.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.15E-008  (Modified Grain method)
    Subcooled liquid VP: 9.72E-007 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):  276
       log Kow used: 0.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.32E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.241E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.28  (KowWin est)
  Log Kaw used:  -14.468  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.748
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3361
   Biowin2 (Non-Linear Model)     :   0.0081
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0348  (months      )
   Biowin4 (Primary Survey Model) :   2.8815  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3984
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2497
 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):  0.00013 Pa (9.72E-007 mm Hg)
  Log Koa (Koawin est  ): 14.748
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0231 
       Octanol/air (Koa) model:  137 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.455 
       Mackay model           :  0.649 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 151.7729 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.846 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.552 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  223.7
      Log Koc:  2.350 

 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: 0.28 (estimated)

 Volatilization from Water:
    Henry LC:  8.32E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.251E+013  hours   (5.214E+011 days)
    Half-Life from Model Lake : 1.365E+014  hours   (5.688E+012 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       2.02e-009       1.69         1000       
   Water     48.1            1.44e+003    1000       
   Soil      51.8            2.88e+003    1000       
   Sediment  0.0953          1.3e+004     0          
     Persistence Time: 1.19e+003 hr

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