ChemSpider 2D Image | METHYL 4-PYRROLIDIN-1-YLBENZOATE | C12H15NO2

METHYL 4-PYRROLIDIN-1-YLBENZOATE

  • Molecular FormulaC12H15NO2
  • Average mass205.253 Da
  • Monoisotopic mass205.110275 Da
  • ChemSpider ID5341962

More details:

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

1-[4-(Methoxycarbonyl)phenyl]pyrrolidine
129414-26-2 [RN]
4-(1-Pyrrolidinyl)benzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-(1-pyrrolidinyl)-, methyl ester [ACD/Index Name]
Methyl 4-(1-pyrrolidinyl)benzenecarboxylate
Methyl 4-(1-pyrrolidinyl)benzoate [ACD/IUPAC Name]
Methyl 4-(pyrrolidin-1-yl)benzoate
METHYL 4-PYRROLIDIN-1-YLBENZOATE
Methyl-4-(1-pyrrolidinyl)benzoat [German] [ACD/IUPAC Name]
[129414-26-2] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AI3-22890 [DBID]
ZINC00895965 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 338.9±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 58.2±3.0 kJ/mol
    Flash Point: 135.9±14.0 °C
    Index of Refraction: 1.553
    Molar Refractivity: 58.2±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.39
    ACD/LogD (pH 5.5): 2.79
    ACD/BCF (pH 5.5): 78.17
    ACD/KOC (pH 5.5): 787.37
    ACD/LogD (pH 7.4): 2.80
    ACD/BCF (pH 7.4): 78.46
    ACD/KOC (pH 7.4): 790.31
    Polar Surface Area: 30 Å2
    Polarizability: 23.1±0.5 10-24cm3
    Surface Tension: 42.6±3.0 dyne/cm
    Molar Volume: 181.9±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) =  3.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  297.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  80.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000666  (Modified Grain method)
    Subcooled liquid VP: 0.00223 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):  66.17
       log Kow used: 3.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  368.18 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.29E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.718E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.27  (KowWin est)
  Log Kaw used:  -4.756  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.026
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6187
   Biowin2 (Non-Linear Model)     :   0.8755
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6310  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4926  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4726
   Biowin6 (MITI Non-Linear Model):   0.4140
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0083
 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):  0.297 Pa (0.00223 mm Hg)
  Log Koa (Koawin est  ): 8.026
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.01E-005 
       Octanol/air (Koa) model:  2.61E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000364 
       Mackay model           :  0.000807 
       Octanol/air (Koa) model:  0.00208 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  62.7866 E-12 cm3/molecule-sec
      Half-Life =     0.170 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.044 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000585 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  149.8
      Log Koc:  2.175 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.224E-004  L/mol-sec
  Kb Half-Life at pH 8:      30.401  years  
  Kb Half-Life at pH 7:     304.013  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.819 (BCF = 65.86)
       log Kow used: 3.27 (estimated)

 Volatilization from Water:
    Henry LC:  4.29E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1957  hours   (81.53 days)
    Half-Life from Model Lake : 2.147E+004  hours   (894.4 days)

 Removal In Wastewater Treatment:
    Total removal:               8.79  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.61  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.17            4.09         1000       
   Water     18.4            900          1000       
   Soil      80.7            1.8e+003     1000       
   Sediment  0.775           8.1e+003     0          
     Persistence Time: 1.06e+003 hr

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