ChemSpider 2D Image | 2-[2,5-Dimethyl-1-(tetrahydro-2-furanylmethyl)-1H-pyrrol-3-yl]-2-oxoethyl (4-bromophenyl)acetate | C21H24BrNO4

2-[2,5-Dimethyl-1-(tetrahydro-2-furanylmethyl)-1H-pyrrol-3-yl]-2-oxoethyl (4-bromophenyl)acetate

  • Molecular FormulaC21H24BrNO4
  • Average mass434.324 Da
  • Monoisotopic mass433.088867 Da
  • ChemSpider ID3634083

More details:

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

(4-Bromophényl)acétate de 2-[2,5-diméthyl-1-(tétrahydro-2-furanylméthyl)-1H-pyrrol-3-yl]-2-oxoéthyle [French] [ACD/IUPAC Name]
2-[2,5-Dimethyl-1-(tetrahydro-2-furanylmethyl)-1H-pyrrol-3-yl]-2-oxoethyl (4-bromophenyl)acetate [ACD/IUPAC Name]
2-[2,5-Dimethyl-1-(tetrahydro-2-furanylmethyl)-1H-pyrrol-3-yl]-2-oxoethyl-(4-bromphenyl)acetat [German] [ACD/IUPAC Name]
Benzeneacetic acid, 4-bromo-, 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: 1.4±0.1 g/cm3
Boiling Point: 566.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.1±3.0 kJ/mol
Flash Point: 296.4±28.7 °C
Index of Refraction: 1.599
Molar Refractivity: 107.3±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.14
ACD/LogD (pH 5.5): 4.18
ACD/BCF (pH 5.5): 884.54
ACD/KOC (pH 5.5): 4475.70
ACD/LogD (pH 7.4): 4.18
ACD/BCF (pH 7.4): 884.54
ACD/KOC (pH 7.4): 4475.70
Polar Surface Area: 58 Å2
Polarizability: 42.5±0.5 10-24cm3
Surface Tension: 44.9±7.0 dyne/cm
Molar Volume: 314.2±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) =  4.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  487.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.8E-010  (Modified Grain method)
    Subcooled liquid VP: 5.72E-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):  0.1318
       log Kow used: 4.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.5027 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.54E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.948E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.86  (KowWin est)
  Log Kaw used:  -10.839  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.699
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4281
   Biowin2 (Non-Linear Model)     :   0.0517
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9879  (months      )
   Biowin4 (Primary Survey Model) :   3.0590  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2885
   Biowin6 (MITI Non-Linear Model):   0.0569
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2523
 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):  7.63E-006 Pa (5.72E-008 mm Hg)
  Log Koa (Koawin est  ): 15.699
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.393 
       Octanol/air (Koa) model:  1.23E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.934 
       Mackay model           :  0.969 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 171.8972 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.747 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.952 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4792
      Log Koc:  3.681 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.349E+000  L/mol-sec
  Kb Half-Life at pH 8:       2.395  days   
  Kb Half-Life at pH 7:      23.954  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.203 (BCF = 159.7)
       log Kow used: 4.86 (estimated)

 Volatilization from Water:
    Henry LC:  3.54E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.447E+009  hours   (1.436E+008 days)
    Half-Life from Model Lake :  3.76E+010  hours   (1.567E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              72.78  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    72.13  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       3.19e-005       1.49         1000       
   Water     6.67            1.44e+003    1000       
   Soil      78.4            2.88e+003    1000       
   Sediment  15              1.3e+004     0          
     Persistence Time: 3.35e+003 hr

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