ChemSpider 2D Image | Methyl 4-[2-(1-pyrrolidinyl)pentanoyl]benzoate | C17H23NO3

Methyl 4-[2-(1-pyrrolidinyl)pentanoyl]benzoate

  • Molecular FormulaC17H23NO3
  • Average mass289.369 Da
  • Monoisotopic mass289.167786 Da
  • ChemSpider ID9589926

More details:

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

4-[2-(1-Pyrrolidinyl)pentanoyl]benzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[1-oxo-2-(1-pyrrolidinyl)pentyl]-, methyl ester [ACD/Index Name]
Methyl 4-[2-(1-pyrrolidinyl)pentanoyl]benzoate [ACD/IUPAC Name]
methyl 4-[2-(pyrrolidin-1-yl)pentanoyl]benzoate
Methyl-4-[2-(1-pyrrolidinyl)pentanoyl]benzoat [German] [ACD/IUPAC Name]
4-(2-pyrrolidin-1-yl-pentanoyl)benzoic acid methyl Ester
CHEMBL201666

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

Density: 1.1±0.1 g/cm3
Boiling Point: 421.4±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.5±3.0 kJ/mol
Flash Point: 208.7±24.6 °C
Index of Refraction: 1.537
Molar Refractivity: 81.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.05
ACD/LogD (pH 5.5): 1.09
ACD/BCF (pH 5.5): 1.07
ACD/KOC (pH 5.5): 7.82
ACD/LogD (pH 7.4): 2.79
ACD/BCF (pH 7.4): 54.49
ACD/KOC (pH 7.4): 398.01
Polar Surface Area: 47 Å2
Polarizability: 32.5±0.5 10-24cm3
Surface Tension: 42.1±3.0 dyne/cm
Molar Volume: 262.2±3.0 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) =  3.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  377.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  132.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.48E-006  (Modified Grain method)
    Subcooled liquid VP: 2.99E-005 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):  91.12
       log Kow used: 3.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2421.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.14E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.036E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.75  (KowWin est)
  Log Kaw used:  -7.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.082
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5855
   Biowin2 (Non-Linear Model)     :   0.5752
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4226  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3490  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3886
   Biowin6 (MITI Non-Linear Model):   0.2380
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5936
 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):  0.00399 Pa (2.99E-005 mm Hg)
  Log Koa (Koawin est  ): 11.082
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000753 
       Octanol/air (Koa) model:  0.0296 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0265 
       Mackay model           :  0.0568 
       Octanol/air (Koa) model:  0.703 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 104.5352 E-12 cm3/molecule-sec
      Half-Life =     0.102 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.228 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0416 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1261
      Log Koc:  3.101 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.880E-001  L/mol-sec
  Kb Half-Life at pH 8:      20.677  days   
  Kb Half-Life at pH 7:     206.768  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.344 (BCF = 22.11)
       log Kow used: 3.75 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.737E+005  hours   (3.64E+004 days)
    Half-Life from Model Lake : 9.531E+006  hours   (3.971E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              20.08  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.84  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       0.00795         2.46         1000       
   Water     11.7            900          1000       
   Soil      86.7            1.8e+003     1000       
   Sediment  1.54            8.1e+003     0          
     Persistence Time: 1.77e+003 hr

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