ChemSpider 2D Image | 4-(1-Pyrrolidinyl)benzoic acid | C11H13NO2

4-(1-Pyrrolidinyl)benzoic acid

  • Molecular FormulaC11H13NO2
  • Average mass191.226 Da
  • Monoisotopic mass191.094635 Da
  • ChemSpider ID2074392

More details:

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

22090-27-3 [RN]
4-(1-Pyrrolidinyl)benzoesäure [German] [ACD/IUPAC Name]
4-(1-Pyrrolidinyl)benzoic acid [ACD/IUPAC Name]
4-(pyrrolidin-1-yl)benzoic acid
4-pyrrolidin-1-ylbenzoic acid
4-Pyrrolidin-1-yl-benzoic Acid
Acide 4-(1-pyrrolidinyl)benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-(1-pyrrolidinyl)- [ACD/Index Name]
T5NTJ AR DVQ [WLN]
[22090-27-3] [RN]
More...

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

MFCD01631241 [DBID]
AF-399/15539058 [DBID]
BAS 12433476 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 376.9±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.9±3.0 kJ/mol
    Flash Point: 181.8±23.2 °C
    Index of Refraction: 1.598
    Molar Refractivity: 53.4±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.09
    ACD/LogD (pH 5.5): 1.54
    ACD/BCF (pH 5.5): 6.05
    ACD/KOC (pH 5.5): 82.39
    ACD/LogD (pH 7.4): -0.13
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.76
    Polar Surface Area: 41 Å2
    Polarizability: 21.2±0.5 10-24cm3
    Surface Tension: 52.5±3.0 dyne/cm
    Molar Volume: 156.5±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) =  2.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  336.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  118.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.32E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000282 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):  154.9
       log Kow used: 2.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  366.88 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.34E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.393E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.92  (KowWin est)
  Log Kaw used:  -7.261  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.181
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6281
   Biowin2 (Non-Linear Model)     :   0.6207
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6096  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2916  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5471
   Biowin6 (MITI Non-Linear Model):   0.5092
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8350
 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):  0.0376 Pa (0.000282 mm Hg)
  Log Koa (Koawin est  ): 10.181
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.98E-005 
       Octanol/air (Koa) model:  0.00372 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00287 
       Mackay model           :  0.00634 
       Octanol/air (Koa) model:  0.23 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  70.2693 E-12 cm3/molecule-sec
      Half-Life =     0.152 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.827 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00461 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  27.99
      Log Koc:  1.447 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 2.92 (estimated)

 Volatilization from Water:
    Henry LC:  1.34E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.042E+005  hours   (2.518E+004 days)
    Half-Life from Model Lake : 6.591E+006  hours   (2.746E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               5.06  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.95  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       0.00976         3.65         1000       
   Water     13.6            900          1000       
   Soil      86.2            1.8e+003     1000       
   Sediment  0.259           8.1e+003     0          
     Persistence Time: 1.69e+003 hr

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