ChemSpider 2D Image | N-[5-methyl-2-(4-methylphenyl)-3-pyrazolyl]-2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c][1]benzopyran-9-yl)oxy]acetamide | C26H25N3O4

N-[5-methyl-2-(4-methylphenyl)-3-pyrazolyl]-2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c][1]benzopyran-9-yl)oxy]acetamide

  • Molecular FormulaC26H25N3O4
  • Average mass443.494 Da
  • Monoisotopic mass443.184509 Da
  • ChemSpider ID1506165

More details:






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

Acetamide, N-[3-methyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-2-[(1,2,3,4-tetrahydro-7-methyl-4-oxobenzo[b]cyclopenta[d]pyran-9-yl)oxy]- [ACD/Index Name]
N-[3-Methyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-2-[(7-methyl-4-oxo-1,2,3,4-tetrahydrocyclopenta[c]chromen-9-yl)oxy]acetamid [German] [ACD/IUPAC Name]
N-[3-Methyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-2-[(7-methyl-4-oxo-1,2,3,4-tetrahydrocyclopenta[c]chromen-9-yl)oxy]acetamide [ACD/IUPAC Name]
N-[3-Méthyl-1-(4-méthylphényl)-1H-pyrazol-5-yl]-2-[(7-méthyl-4-oxo-1,2,3,4-tétrahydrocyclopenta[c]chromén-9-yl)oxy]acétamide [French] [ACD/IUPAC Name]
N-[5-methyl-2-(4-methylphenyl)-3-pyrazolyl]-2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c][1]benzopyran-9-yl)oxy]acetamide
2-(7-Methyl-4-oxo-1,2,3,4-tetrahydro-cyclopenta[c]chromen-9-yloxy)-N-(5-methyl-2-p-tolyl-2H-pyrazol-3- yl)-acetamide
2-[(4-keto-7-methyl-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]-N-[5-methyl-2-(p-tolyl)pyrazol-3-yl]acetamide
958984-02-6 [RN]
N-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]-2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]acetamide

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

MLS000558572 [DBID]
SMR000149088 [DBID]
ZINC02367749 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 728.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 106.3±3.0 kJ/mol
Flash Point: 394.1±32.9 °C
Index of Refraction: 1.664
Molar Refractivity: 123.6±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.44
ACD/LogD (pH 5.5): 4.30
ACD/BCF (pH 5.5): 1091.74
ACD/KOC (pH 5.5): 5203.31
ACD/LogD (pH 7.4): 4.30
ACD/BCF (pH 7.4): 1091.80
ACD/KOC (pH 7.4): 5203.59
Polar Surface Area: 82 Å2
Polarizability: 49.0±0.5 10-24cm3
Surface Tension: 49.7±7.0 dyne/cm
Molar Volume: 333.3±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) =  4.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  674.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  293.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.37E-016  (Modified Grain method)
    Subcooled liquid VP: 8.22E-013 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):  0.09683
       log Kow used: 4.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.072758 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.17E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.044E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.95  (KowWin est)
  Log Kaw used:  -16.320  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.270
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2167
   Biowin2 (Non-Linear Model)     :   0.9994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0224  (months      )
   Biowin4 (Primary Survey Model) :   3.5138  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3488
   Biowin6 (MITI Non-Linear Model):   0.0617
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4993
 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):  1.1E-010 Pa (8.22E-013 mm Hg)
  Log Koa (Koawin est  ): 21.270
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.74E+004 
       Octanol/air (Koa) model:  4.57E+008 
   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 = 317.0559 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.289 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =  1064.699951 E-17 cm3/molecule-sec
      Half-Life =     0.001 Days (at 7E11 mol/cm3)
      Half-Life =      1.550 Min
   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    :  2.439E+004
      Log Koc:  4.387 

 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 = 3.112 (BCF = 1295)
       log Kow used: 4.95 (estimated)

 Volatilization from Water:
    Henry LC:  1.17E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.054E+015  hours   (4.391E+013 days)
    Half-Life from Model Lake :  1.15E+016  hours   (4.79E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              76.05  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    75.39  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       1.07e-005       0.025        1000       
   Water     6.4             1.44e+003    1000       
   Soil      76.1            2.88e+003    1000       
   Sediment  17.5            1.3e+004     0          
     Persistence Time: 3.4e+003 hr




                    

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