ChemSpider 2D Image | 3-benzyl-5-tert-butyl-1H-pyrazole | C14H18N2

3-benzyl-5-tert-butyl-1H-pyrazole

  • Molecular FormulaC14H18N2
  • Average mass214.306 Da
  • Monoisotopic mass214.147003 Da
  • ChemSpider ID602269

More details:

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

1H-Pyrazole, 3-(1,1-dimethylethyl)-5-(phenylmethyl)- [ACD/Index Name]
1H-Pyrazole, 5-(1,1-dimethylethyl)-3-(phenylmethyl)-
3-benzyl-5-tert-butyl-1H-pyrazole
5-Benzyl-3-(2-methyl-2-propanyl)-1H-pyrazol [German] [ACD/IUPAC Name]
5-Benzyl-3-(2-methyl-2-propanyl)-1H-pyrazole [ACD/IUPAC Name]
5-Benzyl-3-(2-méthyl-2-propanyl)-1H-pyrazole [French] [ACD/IUPAC Name]
2-THIOPHENEBUTANOICACID, 5-(2,2-DIMETHYLPENTYL)-
300589-07-5 [RN]
5-(tert-butyl)-3-benzylpyrazole
5556-46-7 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A1098/0051601 [DBID]
BIM-0024306.P001 [DBID]
CBMicro_024160 [DBID]
ChemDiv2_002207 [DBID]
MixCom6_001184 [DBID]
MLS000061442 [DBID]
SMR000069852 [DBID]
ZINC00062144 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 347.5±11.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 56.8±3.0 kJ/mol
    Flash Point: 148.9±12.2 °C
    Index of Refraction: 1.555
    Molar Refractivity: 66.5±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.99
    ACD/LogD (pH 5.5): 4.21
    ACD/BCF (pH 5.5): 923.24
    ACD/KOC (pH 5.5): 4543.25
    ACD/LogD (pH 7.4): 4.24
    ACD/BCF (pH 7.4): 974.88
    ACD/KOC (pH 7.4): 4797.38
    Polar Surface Area: 29 Å2
    Polarizability: 26.4±0.5 10-24cm3
    Surface Tension: 39.8±3.0 dyne/cm
    Molar Volume: 207.1±3.0 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) =  4.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  355.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  117.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.23E-005  (Modified Grain method)
    Subcooled liquid VP: 0.0001 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):  9.125
       log Kow used: 4.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.3182 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.49E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.801E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.22  (KowWin est)
  Log Kaw used:  -4.460  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.680
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6443
   Biowin2 (Non-Linear Model)     :   0.6499
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4606  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3215  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1370
   Biowin6 (MITI Non-Linear Model):   0.0686
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2130
 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):  0.0133 Pa (0.0001 mm Hg)
  Log Koa (Koawin est  ): 8.680
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000225 
       Octanol/air (Koa) model:  0.000117 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00806 
       Mackay model           :  0.0177 
       Octanol/air (Koa) model:  0.00931 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.4358 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.637 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0129 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4736
      Log Koc:  3.675 

 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 = 2.552 (BCF = 356.3)
       log Kow used: 4.22 (estimated)

 Volatilization from Water:
    Henry LC:  8.49E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1011  hours   (42.13 days)
    Half-Life from Model Lake : 1.115E+004  hours   (464.7 days)

 Removal In Wastewater Treatment:
    Total removal:              41.01  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    40.58  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0535          1.27         1000       
   Water     16.4            900          1000       
   Soil      77.1            1.8e+003     1000       
   Sediment  6.46            8.1e+003     0          
     Persistence Time: 1.12e+003 hr

    Click to predict properties on the Chemicalize site


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