ChemSpider 2D Image | 4-[(2E)-2-(5-Methyl-1,2-dihydro-3H-pyrazol-3-ylidene)ethylidene]-2,6-bis(2-methyl-2-propanyl)-2,5-cyclohexadien-1-one | C20H28N2O

4-[(2E)-2-(5-Methyl-1,2-dihydro-3H-pyrazol-3-ylidene)ethylidene]-2,6-bis(2-methyl-2-propanyl)-2,5-cyclohexadien-1-one

  • Molecular FormulaC20H28N2O
  • Average mass312.449 Da
  • Monoisotopic mass312.220154 Da
  • ChemSpider ID4589257

  • Double-bond stereo - Double-bond stereo

More details:

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

2,5-Cyclohexadien-1-one, 4-[(2E)-2-(1,2-dihydro-5-methyl-3H-pyrazol-3-ylidene)ethylidene]-2,6-bis(1,1-dimethylethyl)- [ACD/Index Name]
4-[(2E)-2-(5-Methyl-1,2-dihydro-3H-pyrazol-3-yliden)ethyliden]-2,6-bis(2-methyl-2-propanyl)-2,5-cyclohexadien-1-on [German] [ACD/IUPAC Name]
4-[(2E)-2-(5-Methyl-1,2-dihydro-3H-pyrazol-3-ylidene)ethylidene]-2,6-bis(2-methyl-2-propanyl)-2,5-cyclohexadien-1-one [ACD/IUPAC Name]
4-[(2E)-2-(5-Méthyl-1,2-dihydro-3H-pyrazol-3-ylidène)éthylidène]-2,6-bis(2-méthyl-2-propanyl)-2,5-cyclohexadién-1-one [French] [ACD/IUPAC Name]
121502-05-4 [RN]
2,6-Bis(1,1-dimethylethyl)-4-(2-(5-methyl-1H-pyrazol-3-yl)ethenyl)phenol
Phenol, 2,6-bis(1,1-dimethylethyl)-4-(2-(5-methyl-1H-pyrazol-3-yl)ethenyl)-, (E)-

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

PD 127443 [DBID]
PD-127443 [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: 394.6±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.5±3.0 kJ/mol
Flash Point: 108.8±26.1 °C
Index of Refraction: 1.614
Molar Refractivity: 98.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.17
ACD/LogD (pH 5.5): 2.25
ACD/BCF (pH 5.5): 11.13
ACD/KOC (pH 5.5): 60.28
ACD/LogD (pH 7.4): 3.57
ACD/BCF (pH 7.4): 231.58
ACD/KOC (pH 7.4): 1254.79
Polar Surface Area: 41 Å2
Polarizability: 39.1±0.5 10-24cm3
Surface Tension: 48.3±3.0 dyne/cm
Molar Volume: 282.9±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) =  5.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  425.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.2E-008  (Modified Grain method)
    Subcooled liquid VP: 2.01E-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):  0.3078
       log Kow used: 5.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1191.6 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Hydrazines
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.00E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.946E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.30  (KowWin est)
  Log Kaw used:  -7.786  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.086
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2378
   Biowin2 (Non-Linear Model)     :   0.0048
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0620  (months      )
   Biowin4 (Primary Survey Model) :   3.0678  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3036
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1489
 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):  0.000268 Pa (2.01E-006 mm Hg)
  Log Koa (Koawin est  ): 13.086
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0112 
       Octanol/air (Koa) model:  2.99 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.288 
       Mackay model           :  0.472 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 288.4378 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.699 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.250000 E-17 cm3/molecule-sec
      Half-Life =     0.183 Days (at 7E11 mol/cm3)
      Half-Life =      4.401 Hrs
   Fraction sorbed to airborne particulates (phi): 0.38 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.016E+004
      Log Koc:  4.700 

 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 = 3.382 (BCF = 2412)
       log Kow used: 5.30 (estimated)

 Volatilization from Water:
    Henry LC:  4E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.587E+006  hours   (1.078E+005 days)
    Half-Life from Model Lake : 2.823E+007  hours   (1.176E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              85.18  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.45  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       0.00184         0.74         1000       
   Water     5.16            1.44e+003    1000       
   Soil      65.1            2.88e+003    1000       
   Sediment  29.7            1.3e+004     0          
     Persistence Time: 3.67e+003 hr

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