ChemSpider 2D Image | 4-(4-Bromobenzyl)-1-(4,6-dimethyl-2-pyrimidinyl)-3-methyl-1H-pyrazol-5-ol | C17H17BrN4O

4-(4-Bromobenzyl)-1-(4,6-dimethyl-2-pyrimidinyl)-3-methyl-1H-pyrazol-5-ol

  • Molecular FormulaC17H17BrN4O
  • Average mass373.247 Da
  • Monoisotopic mass372.058563 Da
  • ChemSpider ID11735303

More details:

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

1H-Pyrazol-5-ol, 4-[(4-bromophenyl)methyl]-1-(4,6-dimethyl-2-pyrimidinyl)-3-methyl- [ACD/Index Name]
4-(4-Bromobenzyl)-1-(4,6-dimethyl-2-pyrimidinyl)-3-methyl-1H-pyrazol-5-ol [ACD/IUPAC Name]
4-(4-bromobenzyl)-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-1H-pyrazol-5-ol
4-(4-Bromo-benzyl)-2-(4,6-dimethyl-pyrimidin-2-yl)-5-methyl-2H-pyrazol-3-ol

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

Density: 1.5±0.1 g/cm3
Boiling Point: 577.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.6±3.0 kJ/mol
Flash Point: 303.0±32.9 °C
Index of Refraction: 1.668
Molar Refractivity: 94.2±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.71
ACD/LogD (pH 5.5): 3.22
ACD/BCF (pH 5.5): 154.76
ACD/KOC (pH 5.5): 1201.19
ACD/LogD (pH 7.4): 1.98
ACD/BCF (pH 7.4): 8.92
ACD/KOC (pH 7.4): 69.20
Polar Surface Area: 64 Å2
Polarizability: 37.3±0.5 10-24cm3
Surface Tension: 48.2±7.0 dyne/cm
Molar Volume: 252.9±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) =  4.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.54E-010  (Modified Grain method)
    Subcooled liquid VP: 1.19E-008 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):  1.099
       log Kow used: 4.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.72755 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.61E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.882E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.23  (KowWin est)
  Log Kaw used:  -14.831  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.061
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7940
   Biowin2 (Non-Linear Model)     :   0.3203
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9953  (months      )
   Biowin4 (Primary Survey Model) :   2.9213  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0575
   Biowin6 (MITI Non-Linear Model):   0.0077
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7974
 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):  1.59E-006 Pa (1.19E-008 mm Hg)
  Log Koa (Koawin est  ): 19.061
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.89 
       Octanol/air (Koa) model:  2.82E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.986 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.7005 E-12 cm3/molecule-sec
      Half-Life =     0.256 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.078 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.221E+004
      Log Koc:  4.508 

 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 = 2.555 (BCF = 358.6)
       log Kow used: 4.23 (estimated)

 Volatilization from Water:
    Henry LC:  3.61E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.133E+013  hours   (1.306E+012 days)
    Half-Life from Model Lake : 3.418E+014  hours   (1.424E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              41.52  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    41.11  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       1.67e-008       6.16         1000       
   Water     8.17            1.44e+003    1000       
   Soil      87.6            2.88e+003    1000       
   Sediment  4.27            1.3e+004     0          
     Persistence Time: 2.99e+003 hr

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