ChemSpider 2D Image | MFCD01956474 | C29H30N2O

MFCD01956474

  • Molecular FormulaC29H30N2O
  • Average mass422.561 Da
  • Monoisotopic mass422.235809 Da
  • ChemSpider ID4746375

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-1-(Adamantan-1-yl)-3-[3-(4-methylphenyl)-1-phenyl-1H-pyrazol-4-yl]-2-propen-1-on [German] [ACD/IUPAC Name]
(2E)-1-(Adamantan-1-yl)-3-[3-(4-methylphenyl)-1-phenyl-1H-pyrazol-4-yl]-2-propen-1-one [ACD/IUPAC Name]
(2E)-1-(Adamantan-1-yl)-3-[3-(4-méthylphényl)-1-phényl-1H-pyrazol-4-yl]-2-propén-1-one [French] [ACD/IUPAC Name]
(2E)-1-(Adamantan-1-yl)-3-[3-(4-methylphenyl)-1-phenyl-1H-pyrazol-4-yl]prop-2-en-1-one
2-Propen-1-one, 3-[3-(4-methylphenyl)-1-phenyl-1H-pyrazol-4-yl]-1-tricyclo[3.3.1.13,7]dec-1-yl-, (2E)- [ACD/Index Name]
MFCD01956474
(2E)-1-adamantanyl-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one
(2E)-3-[3-(4-methylphenyl)-1-phenyl-1H-pyrazol-4-yl]-1-(tricyclo[3.3.1.13,7]dec-1-yl)prop-2-en-1-one
(E)-1-(1-adamantyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one
1-(1-ADAMANTYL)-3-(3-(4-METHYLPHENYL)-1-PHENYL-1H-PYRAZOL-4-YL)-2-PROPEN-1-ONE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04823112 [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: 611.9±43.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 90.8±3.0 kJ/mol
    Flash Point: 323.9±28.2 °C
    Index of Refraction: 1.671
    Molar Refractivity: 129.1±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 7.57
    ACD/LogD (pH 5.5): 6.18
    ACD/BCF (pH 5.5): 29421.49
    ACD/KOC (pH 5.5): 54986.29
    ACD/LogD (pH 7.4): 6.18
    ACD/BCF (pH 7.4): 29421.52
    ACD/KOC (pH 7.4): 54986.35
    Polar Surface Area: 35 Å2
    Polarizability: 51.2±0.5 10-24cm3
    Surface Tension: 48.7±7.0 dyne/cm
    Molar Volume: 345.2±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) =  7.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  558.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.25E-012  (Modified Grain method)
    Subcooled liquid VP: 8.93E-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):  0.001439
       log Kow used: 7.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.0485e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.71E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.642E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.25  (KowWin est)
  Log Kaw used:  -10.955  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.205
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5520
   Biowin2 (Non-Linear Model)     :   0.0578
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9779  (months      )
   Biowin4 (Primary Survey Model) :   2.9988  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0679
   Biowin6 (MITI Non-Linear Model):   0.0029
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7467
 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):  1.19E-007 Pa (8.93E-010 mm Hg)
  Log Koa (Koawin est  ): 18.205
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  25.2 
       Octanol/air (Koa) model:  3.94E+005 
   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 = 111.1256 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 117.9656 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.155 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.088 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   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    :  4.935E+006
      Log Koc:  6.693 

 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 = 4.474 (BCF = 2.978e+004)
       log Kow used: 7.25 (estimated)

 Volatilization from Water:
    Henry LC:  2.71E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.441E+009  hours   (1.85E+008 days)
    Half-Life from Model Lake : 4.845E+010  hours   (2.019E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              93.93  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.15  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       0.000908        2.12         1000       
   Water     1.24            1.44e+003    1000       
   Soil      42.1            2.88e+003    1000       
   Sediment  56.6            1.3e+004     0          
     Persistence Time: 6.08e+003 hr

    Click to predict properties on the Chemicalize site


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