ChemSpider 2D Image | 2-(3-Nitrophenyl)-2-oxoethyl 4-(2,5-dimethyl-1H-pyrrol-1-yl)benzoate | C21H18N2O5

2-(3-Nitrophenyl)-2-oxoethyl 4-(2,5-dimethyl-1H-pyrrol-1-yl)benzoate

  • Molecular FormulaC21H18N2O5
  • Average mass378.378 Da
  • Monoisotopic mass378.121582 Da
  • ChemSpider ID1074846

More details:

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

2-(3-Nitrophenyl)-2-oxoethyl 4-(2,5-dimethyl-1H-pyrrol-1-yl)benzoate [ACD/IUPAC Name]
2-(3-Nitrophenyl)-2-oxoethyl-4-(2,5-dimethyl-1H-pyrrol-1-yl)benzoat [German] [ACD/IUPAC Name]
4-(2,5-Diméthyl-1H-pyrrol-1-yl)benzoate de 2-(3-nitrophényl)-2-oxoéthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-(2,5-dimethyl-1H-pyrrol-1-yl)-, 2-(3-nitrophenyl)-2-oxoethyl ester [ACD/Index Name]
[2-(3-nitrophenyl)-2-oxoethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate
2-(3-nitrophenyl)-2-oxoethyl 4-(2,5-dimethylpyrrolyl)benzoate
328555-27-7 [RN]
4-(2,5-Dimethyl-pyrrol-1-yl)-benzoic acid 2-(3-nitro-phenyl)-2-oxo-ethyl ester

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

ZINC01099794 [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: 564.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.8±3.0 kJ/mol
    Flash Point: 294.9±30.1 °C
    Index of Refraction: 1.609
    Molar Refractivity: 104.0±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.28
    ACD/LogD (pH 5.5): 4.72
    ACD/BCF (pH 5.5): 2280.17
    ACD/KOC (pH 5.5): 8815.14
    ACD/LogD (pH 7.4): 4.72
    ACD/BCF (pH 7.4): 2280.17
    ACD/KOC (pH 7.4): 8815.14
    Polar Surface Area: 94 Å2
    Polarizability: 41.2±0.5 10-24cm3
    Surface Tension: 49.2±7.0 dyne/cm
    Molar Volume: 300.4±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) =  4.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  515.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.49E-011  (Modified Grain method)
    Subcooled liquid VP: 1.14E-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):  0.4127
       log Kow used: 4.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2167 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.63E-016  atm-m3/mole
   Group Method:   3.54E-014  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.145E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.23  (KowWin est)
  Log Kaw used:  -13.405  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.635
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5527
   Biowin2 (Non-Linear Model)     :   0.4769
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1614  (months      )
   Biowin4 (Primary Survey Model) :   3.2631  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0748
   Biowin6 (MITI Non-Linear Model):   0.0051
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2699
 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):  1.52E-006 Pa (1.14E-008 mm Hg)
  Log Koa (Koawin est  ): 17.635
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.97 
       Octanol/air (Koa) model:  1.06E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.986 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.3928 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.637 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.471E+004
      Log Koc:  4.540 

 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 = 1.718 (BCF = 52.26)
       log Kow used: 4.23 (estimated)

 Volatilization from Water:
    Henry LC:  9.63E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.183E+012  hours   (4.928E+010 days)
    Half-Life from Model Lake :  1.29E+013  hours   (5.376E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              41.52  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    41.11  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       5e-007          1.27         1000       
   Water     8.17            1.44e+003    1000       
   Soil      87.6            2.88e+003    1000       
   Sediment  4.27            1.3e+004     0          
     Persistence Time: 2.99e+003 hr

    Click to predict properties on the Chemicalize site


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