ChemSpider 2D Image | 2-[2,5-Dimethyl-1-(tetrahydro-2-furanylmethyl)-1H-pyrrol-3-yl]-2-oxoethyl 4-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)benzoate | C25H28ClN3O4

2-[2,5-Dimethyl-1-(tetrahydro-2-furanylmethyl)-1H-pyrrol-3-yl]-2-oxoethyl 4-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)benzoate

  • Molecular FormulaC25H28ClN3O4
  • Average mass469.961 Da
  • Monoisotopic mass469.176819 Da
  • ChemSpider ID4348318

More details:

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

2-[2,5-Dimethyl-1-(tetrahydro-2-furanylmethyl)-1H-pyrrol-3-yl]-2-oxoethyl 4-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)benzoate [ACD/IUPAC Name]
2-[2,5-Dimethyl-1-(tetrahydro-2-furanylmethyl)-1H-pyrrol-3-yl]-2-oxoethyl-4-(4-chlor-3,5-dimethyl-1H-pyrazol-1-yl)benzoat [German] [ACD/IUPAC Name]
4-(4-Chloro-3,5-diméthyl-1H-pyrazol-1-yl)benzoate de 2-[2,5-diméthyl-1-(tétrahydro-2-furanylméthyl)-1H-pyrrol-3-yl]-2-oxoéthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)-, 2-[2,5-dimethyl-1-[(tetrahydro-2-furanyl)methyl]-1H-pyrrol-3-yl]-2-oxoethyl ester [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 662.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 97.4±3.0 kJ/mol
Flash Point: 354.2±31.5 °C
Index of Refraction: 1.622
Molar Refractivity: 126.9±0.5 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.27
ACD/LogD (pH 5.5): 4.93
ACD/BCF (pH 5.5): 3304.41
ACD/KOC (pH 5.5): 11496.39
ACD/LogD (pH 7.4): 4.93
ACD/BCF (pH 7.4): 3304.41
ACD/KOC (pH 7.4): 11496.41
Polar Surface Area: 75 Å2
Polarizability: 50.3±0.5 10-24cm3
Surface Tension: 45.7±7.0 dyne/cm
Molar Volume: 360.3±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) =  5.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  574.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  247.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.33E-012  (Modified Grain method)
    Subcooled liquid VP: 3.44E-010 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):  0.03397
       log Kow used: 5.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2866 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.89E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.421E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.29  (KowWin est)
  Log Kaw used:  -15.699  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.989
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3937
   Biowin2 (Non-Linear Model)     :   0.0401
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7637  (months      )
   Biowin4 (Primary Survey Model) :   2.9272  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1605
   Biowin6 (MITI Non-Linear Model):   0.0080
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2763
 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):  4.59E-008 Pa (3.44E-010 mm Hg)
  Log Koa (Koawin est  ): 20.989
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  65.4 
       Octanol/air (Koa) model:  2.39E+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 = 207.4205 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.619 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  1.643E+004
      Log Koc:  4.216 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.947E-001  L/mol-sec
  Kb Half-Life at pH 8:      13.489  days   
  Kb Half-Life at pH 7:     134.891  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.531 (BCF = 340)
       log Kow used: 5.29 (estimated)

 Volatilization from Water:
    Henry LC:  4.89E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.596E+014  hours   (1.082E+013 days)
    Half-Life from Model Lake : 2.832E+015  hours   (1.18E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              84.99  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.26  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       7.3e-008        1.24         1000       
   Water     4.94            1.44e+003    1000       
   Soil      67.1            2.88e+003    1000       
   Sediment  27.9            1.3e+004     0          
     Persistence Time: 3.92e+003 hr

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