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ChemSpider 2D Image | 4-{4-[(2-Chlorobenzyl)oxy]phenyl}-3-(4-methoxyphenyl)-4,5-dihydropyrano[2,3-c]pyrazol-6(2H)-one | C26H21ClN2O4

4-{4-[(2-Chlorobenzyl)oxy]phenyl}-3-(4-methoxyphenyl)-4,5-dihydropyrano[2,3-c]pyrazol-6(2H)-one

  • Molecular FormulaC26H21ClN2O4
  • Average mass460.909 Da
  • Monoisotopic mass460.118988 Da
  • ChemSpider ID4463426

More details:

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

4-{4-[(2-Chlorbenzyl)oxy]phenyl}-3-(4-methoxyphenyl)-4,5-dihydropyrano[2,3-c]pyrazol-6(2H)-on [German] [ACD/IUPAC Name]
4-{4-[(2-Chlorobenzyl)oxy]phenyl}-3-(4-methoxyphenyl)-4,5-dihydropyrano[2,3-c]pyrazol-6(2H)-one [ACD/IUPAC Name]
4-{4-[(2-Chlorobenzyl)oxy]phényl}-3-(4-méthoxyphényl)-4,5-dihydropyrano[2,3-c]pyrazol-6(2H)-one [French] [ACD/IUPAC Name]
pyrano[2,3-c]pyrazol-6(1H)-one, 4-[4-[(2-chlorophenyl)methoxy]phenyl]-4,5-dihydro-3-(4-methoxyphenyl)-
Pyrano[2,3-c]pyrazol-6(2H)-one, 4-[4-[(2-chlorophenyl)methoxy]phenyl]-4,5-dihydro-3-(4-methoxyphenyl)- [ACD/Index Name]
4-[4-(2-Chloro-benzyloxy)-phenyl]-3-(4-methoxy-phenyl)-4,5-dihydro-1H-pyrano[2,3-c]pyrazol-6-one
4-{4-[(2-chlorobenzyl)oxy]phenyl}-3-(4-methoxyphenyl)-4,5-dihydropyrano[2,3-c]pyrazol-6(1H)-one
4-{4-[(2-chlorophenyl)methoxy]phenyl}-3-(4-methoxyphenyl)-5-hydro-4H-pyrano[3,2-d]pyrazol-6-one

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

A4003/0170627 [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: 655.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 96.5±3.0 kJ/mol
Flash Point: 350.0±31.5 °C
Index of Refraction: 1.640
Molar Refractivity: 124.5±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.46
ACD/LogD (pH 5.5): 5.26
ACD/BCF (pH 5.5): 5881.15
ACD/KOC (pH 5.5): 17368.84
ACD/LogD (pH 7.4): 5.26
ACD/BCF (pH 7.4): 5880.98
ACD/KOC (pH 7.4): 17368.35
Polar Surface Area: 73 Å2
Polarizability: 49.3±0.5 10-24cm3
Surface Tension: 56.5±3.0 dyne/cm
Molar Volume: 345.5±3.0 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) =  4.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  663.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  289.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.81E-015  (Modified Grain method)
    Subcooled liquid VP: 1.55E-012 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):  0.07605
       log Kow used: 4.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00069523 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.80E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.443E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.94  (KowWin est)
  Log Kaw used:  -11.941  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.881
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8384
   Biowin2 (Non-Linear Model)     :   0.9734
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9231  (months      )
   Biowin4 (Primary Survey Model) :   3.3321  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1346
   Biowin6 (MITI Non-Linear Model):   0.0167
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4718
 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):  2.07E-010 Pa (1.55E-012 mm Hg)
  Log Koa (Koawin est  ): 16.881
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.45E+004 
       Octanol/air (Koa) model:  1.87E+004 
   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 =  88.1802 E-12 cm3/molecule-sec
      Half-Life =     0.121 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.456 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    :  4.302E+005
      Log Koc:  5.634 

 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 = 3.108 (BCF = 1281)
       log Kow used: 4.95 (estimated)

 Volatilization from Water:
    Henry LC:  2.8E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.489E+010  hours   (1.87E+009 days)
    Half-Life from Model Lake : 4.897E+011  hours   (2.041E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              75.71  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    75.05  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       0.0381          2.91         1000       
   Water     8.2             1.44e+003    1000       
   Soil      69.8            2.88e+003    1000       
   Sediment  21.9            1.3e+004     0          
     Persistence Time: 2.5e+003 hr

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