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ChemSpider 2D Image | [5-(2-Nitrophenyl)-3-phenyl-4,5-dihydro-1H-pyrazol-1-yl](3,4,5-trimethoxyphenyl)methanone | C25H23N3O6

[5-(2-Nitrophenyl)-3-phenyl-4,5-dihydro-1H-pyrazol-1-yl](3,4,5-trimethoxyphenyl)methanone

  • Molecular FormulaC25H23N3O6
  • Average mass461.467 Da
  • Monoisotopic mass461.158691 Da
  • ChemSpider ID2146774

More details:

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

[5-(2-Nitrophenyl)-3-phenyl-4,5-dihydro-1H-pyrazol-1-yl](3,4,5-trimethoxyphenyl)methanon [German] [ACD/IUPAC Name]
[5-(2-Nitrophenyl)-3-phenyl-4,5-dihydro-1H-pyrazol-1-yl](3,4,5-trimethoxyphenyl)methanone [ACD/IUPAC Name]
[5-(2-Nitrophényl)-3-phényl-4,5-dihydro-1H-pyrazol-1-yl](3,4,5-triméthoxyphényl)méthanone [French] [ACD/IUPAC Name]
Methanone, [4,5-dihydro-5-(2-nitrophenyl)-3-phenyl-1H-pyrazol-1-yl](3,4,5-trimethoxyphenyl)- [ACD/Index Name]
[3-(2-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-(3,4,5-trimethoxyphenyl)methanone
292057-40-0 [RN]
5-(2-nitrophenyl)-3-phenyl-1-(3,4,5-trimethoxybenzoyl)-4,5-dihydro-1H-pyrazole

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

ChemDiv1_002403 [DBID]
ChemDivAM_000288 [DBID]
EU-0003838 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 632.1±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 93.5±3.0 kJ/mol
    Flash Point: 336.1±34.3 °C
    Index of Refraction: 1.619
    Molar Refractivity: 124.7±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.33
    ACD/LogD (pH 5.5): 3.58
    ACD/BCF (pH 5.5): 309.42
    ACD/KOC (pH 5.5): 2110.29
    ACD/LogD (pH 7.4): 3.58
    ACD/BCF (pH 7.4): 309.42
    ACD/KOC (pH 7.4): 2110.29
    Polar Surface Area: 106 Å2
    Polarizability: 49.4±0.5 10-24cm3
    Surface Tension: 48.9±7.0 dyne/cm
    Molar Volume: 355.6±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) =  5.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  606.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  262.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.29E-013  (Modified Grain method)
    Subcooled liquid VP: 5.09E-011 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):  0.02751
       log Kow used: 5.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0013692 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.05E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.847E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.00  (KowWin est)
  Log Kaw used:  -14.781  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.781
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7466
   Biowin2 (Non-Linear Model)     :   0.9235
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8574  (months      )
   Biowin4 (Primary Survey Model) :   3.3098  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1611
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0011
 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):  6.79E-009 Pa (5.09E-011 mm Hg)
  Log Koa (Koawin est  ): 19.781
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  442 
       Octanol/air (Koa) model:  1.48E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 115.9974 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.107 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.388E+006
      Log Koc:  6.142 

 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 = 3.151 (BCF = 1416)
       log Kow used: 5.00 (estimated)

 Volatilization from Water:
    Henry LC:  4.05E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.106E+013  hours   (1.294E+012 days)
    Half-Life from Model Lake : 3.388E+014  hours   (1.412E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              77.70  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.02  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       4.96e-006       2.21         1000       
   Water     6.16            1.44e+003    1000       
   Soil      75.1            2.88e+003    1000       
   Sediment  18.8            1.3e+004     0          
     Persistence Time: 3.5e+003 hr

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