ChemSpider 2D Image | 2-[2,5-Dimethyl-1-(tetrahydro-2-furanylmethyl)-1H-pyrrol-3-yl]-2-oxoethyl 4-(3-methyl-1-piperidinyl)-3-nitrobenzoate | C26H33N3O6

2-[2,5-Dimethyl-1-(tetrahydro-2-furanylmethyl)-1H-pyrrol-3-yl]-2-oxoethyl 4-(3-methyl-1-piperidinyl)-3-nitrobenzoate

  • Molecular FormulaC26H33N3O6
  • Average mass483.557 Da
  • Monoisotopic mass483.236938 Da
  • ChemSpider ID4030543

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-(3-methyl-1-piperidinyl)-3-nitrobenzoate [ACD/IUPAC Name]
2-[2,5-Dimethyl-1-(tetrahydro-2-furanylmethyl)-1H-pyrrol-3-yl]-2-oxoethyl-4-(3-methyl-1-piperidinyl)-3-nitrobenzoat [German] [ACD/IUPAC Name]
4-(3-Méthyl-1-pipéridinyl)-3-nitrobenzoate de 2-[2,5-diméthyl-1-(tétrahydro-2-furanylméthyl)-1H-pyrrol-3-yl]-2-oxoéthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-(3-methyl-1-piperidinyl)-3-nitro-, 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: 685.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 100.6±3.0 kJ/mol
Flash Point: 368.6±31.5 °C
Index of Refraction: 1.621
Molar Refractivity: 129.7±0.5 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.58
ACD/LogD (pH 5.5): 4.89
ACD/BCF (pH 5.5): 3081.77
ACD/KOC (pH 5.5): 10936.49
ACD/LogD (pH 7.4): 4.89
ACD/BCF (pH 7.4): 3081.78
ACD/KOC (pH 7.4): 10936.51
Polar Surface Area: 107 Å2
Polarizability: 51.4±0.5 10-24cm3
Surface Tension: 50.0±7.0 dyne/cm
Molar Volume: 368.5±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) =  5.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  589.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  254.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.51E-013  (Modified Grain method)
    Subcooled liquid VP: 1.42E-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):  0.003481
       log Kow used: 5.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.069762 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.09E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.244E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.89  (KowWin est)
  Log Kaw used:  -12.777  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.667
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0500
   Biowin2 (Non-Linear Model)     :   0.0007
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6655  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8136  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1579
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8442
 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):  1.89E-008 Pa (1.42E-010 mm Hg)
  Log Koa (Koawin est  ): 18.667
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  158 
       Octanol/air (Koa) model:  1.14E+006 
   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 = 203.5593 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.631 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    :  1.113E+004
      Log Koc:  4.046 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.039E-001  L/mol-sec
  Kb Half-Life at pH 8:      19.860  days   
  Kb Half-Life at pH 7:     198.601  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.994 (BCF = 985.7)
       log Kow used: 5.89 (estimated)

 Volatilization from Water:
    Henry LC:  4.09E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.148E+011  hours   (1.312E+010 days)
    Half-Life from Model Lake : 3.434E+012  hours   (1.431E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              91.62  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    90.86  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       4.74e-005       1.26         1000       
   Water     1.34            4.32e+003    1000       
   Soil      62.4            8.64e+003    1000       
   Sediment  36.3            3.89e+004    0          
     Persistence Time: 1.26e+004 hr

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