ChemSpider 2D Image | (4E)-4-(3-Bromo-4-methoxybenzylidene)-5-methyl-2-phenyl-2,4-dihydro-3H-pyrazol-3-one | C18H15BrN2O2

(4E)-4-(3-Bromo-4-methoxybenzylidene)-5-methyl-2-phenyl-2,4-dihydro-3H-pyrazol-3-one

  • Molecular FormulaC18H15BrN2O2
  • Average mass371.228 Da
  • Monoisotopic mass370.031677 Da
  • ChemSpider ID4449145

  • Double-bond stereo - Double-bond stereo

More details:

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

(4E)-4-(3-Brom-4-methoxybenzyliden)-5-methyl-2-phenyl-2,4-dihydro-3H-pyrazol-3-on [German] [ACD/IUPAC Name]
(4E)-4-(3-Bromo-4-methoxybenzylidene)-5-methyl-2-phenyl-2,4-dihydro-3H-pyrazol-3-one [ACD/IUPAC Name]
(4E)-4-(3-Bromo-4-méthoxybenzylidène)-5-méthyl-2-phényl-2,4-dihydro-3H-pyrazol-3-one [French] [ACD/IUPAC Name]
3H-Pyrazol-3-one, 4-[(3-bromo-4-methoxyphenyl)methylene]-2,4-dihydro-5-methyl-2-phenyl-, (4E)- [ACD/Index Name]
(4E)-4-[(3-bromo-4-methoxyphenyl)methylidene]-3-methyl-1-phenyl-4,5-dihydro-1H-pyrazol-5-one
(4E)-4-[(3-bromo-4-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
292160-97-5 [RN]
4-[(3-bromo-4-methoxyphenyl)methylene]-3-methyl-1-phenyl-1,2-diazolin-5-one
Pyrazol-5(4H)-one, 4-(3-bromo-4-methoxybenzylideno)-3-methyl-1-phenyl-
UGDBBQKBNABSRQ-XNTDXEJSSA-N

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

A1463/0064483 [DBID]
AG-205/10702035 [DBID]
ZINC03864347 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 490.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.7±3.0 kJ/mol
Flash Point: 250.6±31.5 °C
Index of Refraction: 1.624
Molar Refractivity: 94.3±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.89
ACD/LogD (pH 5.5): 4.05
ACD/BCF (pH 5.5): 698.63
ACD/KOC (pH 5.5): 3780.20
ACD/LogD (pH 7.4): 4.05
ACD/BCF (pH 7.4): 698.64
ACD/KOC (pH 7.4): 3780.22
Polar Surface Area: 42 Å2
Polarizability: 37.4±0.5 10-24cm3
Surface Tension: 45.2±7.0 dyne/cm
Molar Volume: 266.9±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) =  5.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  483.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.16E-010  (Modified Grain method)
    Subcooled liquid VP: 7.31E-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):  0.0801
       log Kow used: 5.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.16325 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.92E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.586E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.57  (KowWin est)
  Log Kaw used:  -8.616  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.186
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7205
   Biowin2 (Non-Linear Model)     :   0.5266
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2067  (months      )
   Biowin4 (Primary Survey Model) :   3.2406  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0425
   Biowin6 (MITI Non-Linear Model):   0.0129
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2362
 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):  9.75E-006 Pa (7.31E-008 mm Hg)
  Log Koa (Koawin est  ): 14.186
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.308 
       Octanol/air (Koa) model:  37.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.917 
       Mackay model           :  0.961 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.6230 E-12 cm3/molecule-sec
      Half-Life =     0.216 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.587 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 0.939 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.96E+004
      Log Koc:  4.292 

 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 = 3.591 (BCF = 3902)
       log Kow used: 5.57 (estimated)

 Volatilization from Water:
    Henry LC:  5.92E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.906E+007  hours   (7.94E+005 days)
    Half-Life from Model Lake : 2.079E+008  hours   (8.662E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              89.10  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.35  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       0.00297         3.71         1000       
   Water     3.84            1.44e+003    1000       
   Soil      58.7            2.88e+003    1000       
   Sediment  37.5            1.3e+004     0          
     Persistence Time: 4.32e+003 hr

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