ChemSpider 2D Image | 1-[5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone | C18H18N2O2

1-[5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone

  • Molecular FormulaC18H18N2O2
  • Average mass294.348 Da
  • Monoisotopic mass294.136841 Da
  • ChemSpider ID2154361

More details:

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

1-[3-(4-Methoxyphenyl)-5-phenyl-4,5-dihydro-1H-pyrazol-1-yl]ethanon [German] [ACD/IUPAC Name]
1-[3-(4-Methoxyphenyl)-5-phenyl-4,5-dihydro-1H-pyrazol-1-yl]ethanone [ACD/IUPAC Name]
1-[3-(4-Méthoxyphényl)-5-phényl-4,5-dihydro-1H-pyrazol-1-yl]éthanone [French] [ACD/IUPAC Name]
1-[3-(4-Methoxy-phenyl)-5-phenyl-4,5-dihydro-pyrazol-1-yl]-ethanone
1-[5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone
Ethanone, 1-[4,5-dihydro-3-(4-methoxyphenyl)-5-phenyl-1H-pyrazol-1-yl]- [ACD/Index Name]
1-acetyl-3-(4-methoxyphenyl)-5-phenyl-2-pyrazoline
1-acetyl-3-(4-methoxyphenyl)-5-phenyl-4,5-dihydro-1H-pyrazole
1H-PYRAZOLE, 1-ACETYL-4,5-DIHYDRO-3-(4-METHOXYPHENYL)-5-PHENYL-
201545-01-9 [RN]
More...

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

BAS 01289546 [DBID]
BIM-0001415.P001 [DBID]
CBMicro_001492 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 444.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.2±3.0 kJ/mol
    Flash Point: 222.7±31.5 °C
    Index of Refraction: 1.598
    Molar Refractivity: 86.7±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.58
    ACD/LogD (pH 5.5): 3.02
    ACD/BCF (pH 5.5): 115.81
    ACD/KOC (pH 5.5): 1044.32
    ACD/LogD (pH 7.4): 3.02
    ACD/BCF (pH 7.4): 115.81
    ACD/KOC (pH 7.4): 1044.32
    Polar Surface Area: 42 Å2
    Polarizability: 34.4±0.5 10-24cm3
    Surface Tension: 42.3±7.0 dyne/cm
    Molar Volume: 254.4±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) =  3.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  430.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.19E-008  (Modified Grain method)
    Subcooled liquid VP: 1.48E-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):  6.782
       log Kow used: 3.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.7643 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.48E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.393E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.85  (KowWin est)
  Log Kaw used:  -9.218  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.068
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8674
   Biowin2 (Non-Linear Model)     :   0.9467
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5126  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5051  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1164
   Biowin6 (MITI Non-Linear Model):   0.0461
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1273
 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):  0.000197 Pa (1.48E-006 mm Hg)
  Log Koa (Koawin est  ): 13.068
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0152 
       Octanol/air (Koa) model:  2.87 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.354 
       Mackay model           :  0.549 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.5209 E-12 cm3/molecule-sec
      Half-Life =     0.200 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.398 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.452 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.331E+004
      Log Koc:  4.727 

 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 = 2.267 (BCF = 184.9)
       log Kow used: 3.85 (estimated)

 Volatilization from Water:
    Henry LC:  1.48E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.787E+007  hours   (2.828E+006 days)
    Half-Life from Model Lake : 7.404E+008  hours   (3.085E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              23.72  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.45  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       0.000185        4.8          1000       
   Water     11.1            900          1000       
   Soil      87              1.8e+003     1000       
   Sediment  1.85            8.1e+003     0          
     Persistence Time: 1.87e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement