ChemSpider 2D Image | (2E)-3-[1-(4-Methylbenzyl)-3-phenyl-1H-pyrazol-4-yl]acrylic acid | C20H18N2O2

(2E)-3-[1-(4-Methylbenzyl)-3-phenyl-1H-pyrazol-4-yl]acrylic acid

  • Molecular FormulaC20H18N2O2
  • Average mass318.369 Da
  • Monoisotopic mass318.136841 Da
  • ChemSpider ID4857317

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-[1-(4-Methylbenzyl)-3-phenyl-1H-pyrazol-4-yl]acrylic acid [ACD/IUPAC Name]
(2E)-3-[1-(4-Methylbenzyl)-3-phenyl-1H-pyrazol-4-yl]acrylsäure [German] [ACD/IUPAC Name]
2-Propenoic acid, 3-[1-[(4-methylphenyl)methyl]-3-phenyl-1H-pyrazol-4-yl]-, (2E)- [ACD/Index Name]
Acide (2E)-3-[1-(4-méthylbenzyl)-3-phényl-1H-pyrazol-4-yl]acrylique [French] [ACD/IUPAC Name]
(2E)-3-{1-[(4-methylphenyl)methyl]-3-phenyl-1H-pyrazol-4-yl}prop-2-enoic acid
(2E)-3-{1-[(4-METHYLPHENYL)METHYL]-3-PHENYLPYRAZOL-4-YL}PROP-2-ENOIC ACID
1006494-72-9 [RN]
957022-85-4 [RN]
MFCD06655407 [MDL number]

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

MLS000567308 [DBID]
SMR000153984 [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: 552.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.7±3.0 kJ/mol
Flash Point: 288.1±30.1 °C
Index of Refraction: 1.603
Molar Refractivity: 95.6±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.34
ACD/LogD (pH 5.5): 2.88
ACD/BCF (pH 5.5): 43.92
ACD/KOC (pH 5.5): 218.06
ACD/LogD (pH 7.4): 1.12
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.70
Polar Surface Area: 55 Å2
Polarizability: 37.9±0.5 10-24cm3
Surface Tension: 44.9±7.0 dyne/cm
Molar Volume: 278.2±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) =  4.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  497.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.33E-010  (Modified Grain method)
    Subcooled liquid VP: 3.19E-008 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):  2.291
       log Kow used: 4.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.42062 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.29E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.089E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.70  (KowWin est)
  Log Kaw used:  -10.278  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.978
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8514
   Biowin2 (Non-Linear Model)     :   0.8186
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8074  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7103  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0265
   Biowin6 (MITI Non-Linear Model):   0.0165
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2394
 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):  4.25E-006 Pa (3.19E-008 mm Hg)
  Log Koa (Koawin est  ): 14.978
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.705 
       Octanol/air (Koa) model:  233 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.962 
       Mackay model           :  0.983 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  55.0981 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  57.7581 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.330 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.222 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): 0.972 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.21E+004
      Log Koc:  4.083 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 4.70 (estimated)

 Volatilization from Water:
    Henry LC:  1.29E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.098E+008  hours   (3.374E+007 days)
    Half-Life from Model Lake : 8.835E+009  hours   (3.681E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              65.98  percent
    Total biodegradation:        0.60  percent
    Total sludge adsorption:    65.39  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       0.000822        3.95         1000       
   Water     14.1            360          1000       
   Soil      77.5            720          1000       
   Sediment  8.41            3.24e+003    0          
     Persistence Time: 847 hr

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