ChemSpider 2D Image | 4-{(5S)-5-Phenyl-3-[(E)-2-phenylvinyl]-4,5-dihydro-1H-pyrazol-1-yl}benzoate | C24H19N2O2

4-{(5S)-5-Phenyl-3-[(E)-2-phenylvinyl]-4,5-dihydro-1H-pyrazol-1-yl}benzoate

  • Molecular FormulaC24H19N2O2
  • Average mass367.420 Da
  • Monoisotopic mass367.145203 Da
  • ChemSpider ID5832387

  • Charge - Charge

    Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

4-{(5S)-5-Phenyl-3-[(E)-2-phenylvinyl]-4,5-dihydro-1H-pyrazol-1-yl}benzoat [German] [ACD/IUPAC Name]
4-{(5S)-5-Phenyl-3-[(E)-2-phenylvinyl]-4,5-dihydro-1H-pyrazol-1-yl}benzoate [ACD/IUPAC Name]
4-{(5S)-5-Phényl-3-[(E)-2-phénylvinyl]-4,5-dihydro-1H-pyrazol-1-yl}benzoate [French] [ACD/IUPAC Name]
Benzoic acid, 4-[(5S)-4,5-dihydro-5-phenyl-3-[(E)-2-phenylethenyl]-1H-pyrazol-1-yl]-, ion(1-) [ACD/Index Name]

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

ZINC05125399 [DBID]

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

Density:
Boiling Point: 585.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 92.0±3.0 kJ/mol
Flash Point: 307.9±32.9 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.45
ACD/LogD (pH 5.5): 4.15
ACD/BCF (pH 5.5): 512.35
ACD/KOC (pH 5.5): 1691.58
ACD/LogD (pH 7.4): 2.45
ACD/BCF (pH 7.4): 10.16
ACD/KOC (pH 7.4): 33.54
Polar Surface Area: 56 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  7.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  536.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.11E-011  (Modified Grain method)
    Subcooled liquid VP: 3.32E-009 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):  0.004334
       log Kow used: 7.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0044174 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.83E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.360E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.08  (KowWin est)
  Log Kaw used:  -9.623  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.703
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0052
   Biowin2 (Non-Linear Model)     :   0.9781
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5169  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3337  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1304
   Biowin6 (MITI Non-Linear Model):   0.0314
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0320
 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):  4.43E-007 Pa (3.32E-009 mm Hg)
  Log Koa (Koawin est  ): 16.703
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.78 
       Octanol/air (Koa) model:  1.24E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  83.0836 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  90.6836 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.545 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.415 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): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.809E+005
      Log Koc:  5.257 

 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 = 1.000 (BCF = 10)
       log Kow used: 7.08 (estimated)

 Volatilization from Water:
    Henry LC:  5.83E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.928E+008  hours   (8.032E+006 days)
    Half-Life from Model Lake : 2.103E+009  hours   (8.762E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.88  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.10  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       0.00661         2.76         1000       
   Water     1.81            900          1000       
   Soil      39.1            1.8e+003     1000       
   Sediment  59.1            8.1e+003     0          
     Persistence Time: 3.82e+003 hr

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