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Search term: MF = 'C_{12}H_{15}NO_{2}'
ChemSpider 2D Image | 4-(Pyrrolidin-1-ylmethyl)benzoic acid | C12H15NO2

4-(Pyrrolidin-1-ylmethyl)benzoic acid

  • Molecular FormulaC12H15NO2
  • Average mass205.253 Da
  • Monoisotopic mass205.110275 Da
  • ChemSpider ID932145

More details:

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

159691-25-5 [RN]
4-(1-Pyrrolidinylmethyl)benzoesäure [German] [ACD/IUPAC Name]
4-(1-Pyrrolidinylmethyl)benzoic acid
4-(Pyrrolidin-1-ylmethyl)benzoic acid [ACD/IUPAC Name]
630-194-8 [EINECS]
7129024 [Beilstein]
Acide 4-(1-pyrrolidinylméthyl)benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-(1-pyrrolidinylmethyl)- [ACD/Index Name]
T5NTJ A1R DVQ [WLN]
1092976 [PubChem CID]
More...

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

MFCD05240081 [DBID]
ZINC00814067 [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: 340.3±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 61.6±3.0 kJ/mol
    Flash Point: 159.6±23.2 °C
    Index of Refraction: 1.597
    Molar Refractivity: 58.1±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.87
    ACD/LogD (pH 5.5): -0.19
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.36
    ACD/LogD (pH 7.4): -0.18
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.38
    Polar Surface Area: 41 Å2
    Polarizability: 23.0±0.5 10-24cm3
    Surface Tension: 53.4±3.0 dyne/cm
    Molar Volume: 170.6±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) =  2.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  347.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  126.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.42E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000147 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):  302.7
       log Kow used: 2.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1990.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.61E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.267E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.50  (KowWin est)
  Log Kaw used:  -8.725  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.225
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6214
   Biowin2 (Non-Linear Model)     :   0.5729
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5786  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2713  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4497
   Biowin6 (MITI Non-Linear Model):   0.3793
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8423
 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):  0.0196 Pa (0.000147 mm Hg)
  Log Koa (Koawin est  ): 11.225
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000153 
       Octanol/air (Koa) model:  0.0412 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0055 
       Mackay model           :  0.0121 
       Octanol/air (Koa) model:  0.767 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  92.4844 E-12 cm3/molecule-sec
      Half-Life =     0.116 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.388 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0088 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  227.4
      Log Koc:  2.357 

 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: 2.50 (estimated)

 Volatilization from Water:
    Henry LC:  4.61E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.82E+007  hours   (7.581E+005 days)
    Half-Life from Model Lake : 1.985E+008  hours   (8.271E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               3.10  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.99  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       0.000383        2.78         1000       
   Water     16.1            900          1000       
   Soil      83.8            1.8e+003     1000       
   Sediment  0.132           8.1e+003     0          
     Persistence Time: 1.64e+003 hr

    Click to predict properties on the Chemicalize site


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