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Search term: MF = 'C_{20}H_{22}N_{2}O_{2}'
ChemSpider 2D Image | [3-(4-Isobutoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methanol | C20H22N2O2

[3-(4-Isobutoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methanol

  • Molecular FormulaC20H22N2O2
  • Average mass322.401 Da
  • Monoisotopic mass322.168121 Da
  • ChemSpider ID657676

More details:

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

[3-(4-Isobutoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methanol [ACD/IUPAC Name]
[3-(4-Isobutoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methanol [German] [ACD/IUPAC Name]
[3-(4-Isobutoxyphényl)-1-phényl-1H-pyrazol-4-yl]méthanol [French] [ACD/IUPAC Name]
1H-Pyrazole-4-methanol, 3-[4-(2-methylpropoxy)phenyl]-1-phenyl- [ACD/Index Name]
{3-[4-(2-methylpropoxy)phenyl]-1-phenyl-1H-pyrazol-4-yl}methanol
{3-[4-(2-METHYLPROPOXY)PHENYL]-1-PHENYLPYRAZOL-4-YL}METHANOL
380449-90-1 [RN]
CB6513745
MFCD02720235

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

EU-0080650 [DBID]
ZINC00202789 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 510.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.2±3.0 kJ/mol
Flash Point: 262.5±30.1 °C
Index of Refraction: 1.584
Molar Refractivity: 96.0±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.32
ACD/LogD (pH 5.5): 3.67
ACD/BCF (pH 5.5): 362.18
ACD/KOC (pH 5.5): 2362.01
ACD/LogD (pH 7.4): 3.67
ACD/BCF (pH 7.4): 362.18
ACD/KOC (pH 7.4): 2362.02
Polar Surface Area: 47 Å2
Polarizability: 38.0±0.5 10-24cm3
Surface Tension: 41.2±7.0 dyne/cm
Molar Volume: 286.5±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) =  4.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  478.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.15E-011  (Modified Grain method)
    Subcooled liquid VP: 8.37E-010 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):  2.59
       log Kow used: 4.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.8715 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.75E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.884E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.15  (KowWin est)
  Log Kaw used:  -12.629  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.779
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0128
   Biowin2 (Non-Linear Model)     :   0.9733
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6105  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5940  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1354
   Biowin6 (MITI Non-Linear Model):   0.0470
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1044
 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):  1.12E-007 Pa (8.37E-010 mm Hg)
  Log Koa (Koawin est  ): 16.779
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  26.9 
       Octanol/air (Koa) model:  1.48E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 100.1973 E-12 cm3/molecule-sec
      Half-Life =     0.107 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.281 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5019
      Log Koc:  3.701 

 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 = 1.845 (BCF = 70.04)
       log Kow used: 4.15 (estimated)

 Volatilization from Water:
    Henry LC:  5.75E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.828E+011  hours   (7.618E+009 days)
    Half-Life from Model Lake : 1.995E+012  hours   (8.311E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              37.35  percent
    Total biodegradation:        0.38  percent
    Total sludge adsorption:    36.97  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       5.78e-005       2.56         1000       
   Water     10.7            900          1000       
   Soil      85.7            1.8e+003     1000       
   Sediment  3.59            8.1e+003     0          
     Persistence Time: 1.91e+003 hr

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