ChemSpider 2D Image | 2-[2,5-Dimethyl-1-(tetrahydro-2-furanylmethyl)-1H-pyrrol-3-yl]-2-oxoethyl 3,5-dichlorobenzoate | C20H21Cl2NO4

2-[2,5-Dimethyl-1-(tetrahydro-2-furanylmethyl)-1H-pyrrol-3-yl]-2-oxoethyl 3,5-dichlorobenzoate

  • Molecular FormulaC20H21Cl2NO4
  • Average mass410.291 Da
  • Monoisotopic mass409.084778 Da
  • ChemSpider ID3609625

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 3,5-dichlorobenzoate [ACD/IUPAC Name]
2-[2,5-Dimethyl-1-(tetrahydro-2-furanylmethyl)-1H-pyrrol-3-yl]-2-oxoethyl-3,5-dichlorbenzoat [German] [ACD/IUPAC Name]
3,5-Dichlorobenzoate de 2-[2,5-diméthyl-1-(tétrahydro-2-furanylméthyl)-1H-pyrrol-3-yl]-2-oxoéthyle [French] [ACD/IUPAC Name]
Benzoic acid, 3,5-dichloro-, 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: 586.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.6±3.0 kJ/mol
Flash Point: 308.5±30.1 °C
Index of Refraction: 1.602
Molar Refractivity: 104.3±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.83
ACD/LogD (pH 5.5): 5.17
ACD/BCF (pH 5.5): 4993.95
ACD/KOC (pH 5.5): 15450.38
ACD/LogD (pH 7.4): 5.17
ACD/BCF (pH 7.4): 4993.95
ACD/KOC (pH 7.4): 15450.38
Polar Surface Area: 58 Å2
Polarizability: 41.4±0.5 10-24cm3
Surface Tension: 45.2±7.0 dyne/cm
Molar Volume: 304.1±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) =  5.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  482.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.63E-010  (Modified Grain method)
    Subcooled liquid VP: 7.61E-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):  0.1398
       log Kow used: 5.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.698 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.20E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.719E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.01  (KowWin est)
  Log Kaw used:  -10.309  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.319
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1304
   Biowin2 (Non-Linear Model)     :   0.0041
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8386  (months      )
   Biowin4 (Primary Survey Model) :   2.9850  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2530
   Biowin6 (MITI Non-Linear Model):   0.0171
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8396
 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):  1.01E-005 Pa (7.61E-008 mm Hg)
  Log Koa (Koawin est  ): 15.319
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.296 
       Octanol/air (Koa) model:  512 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.914 
       Mackay model           :  0.959 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 170.5598 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.753 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.937 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4296
      Log Koc:  3.633 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.235E+001  L/mol-sec
  Kb Half-Life at pH 8:       8.614  hours  
  Kb Half-Life at pH 7:       3.589  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.316 (BCF = 207.1)
       log Kow used: 5.01 (estimated)

 Volatilization from Water:
    Henry LC:  1.2E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.883E+008  hours   (4.118E+007 days)
    Half-Life from Model Lake : 1.078E+010  hours   (4.492E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              78.02  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.34  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       7.77e-005       1.51         1000       
   Water     6.12            1.44e+003    1000       
   Soil      74.8            2.88e+003    1000       
   Sediment  19.1            1.3e+004     0          
     Persistence Time: 3.51e+003 hr

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