ChemSpider 2D Image | 3-{[4-(PYRROLIDIN-1-YLMETHYL)PHENYL]CARBAMOYL}PROPANOIC ACID | C15H20N2O3

3-{[4-(PYRROLIDIN-1-YLMETHYL)PHENYL]CARBAMOYL}PROPANOIC ACID

  • Molecular FormulaC15H20N2O3
  • Average mass276.331 Da
  • Monoisotopic mass276.147400 Da
  • ChemSpider ID921548

More details:

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

3-({4-[(PYRROLIDIN-1-YL)METHYL]PHENYL}CARBAMOYL)PROPANOIC ACID
3-{[4-(PYRROLIDIN-1-YLMETHYL)PHENYL]CARBAMOYL}PROPANOIC ACID
4-Oxo-4-{[4-(1-pyrrolidinylmethyl)phenyl]amino}butanoic acid [ACD/IUPAC Name]
4-Oxo-4-{[4-(1-pyrrolidinylmethyl)phenyl]amino}butansäure [German] [ACD/IUPAC Name]
4-oxo-4-{[4-(pyrrolidin-1-ylmethyl)phenyl]amino}butanoic acid
510764-95-1 [RN]
Acide 4-oxo-4-{[4-(1-pyrrolidinylméthyl)phényl]amino}butanoïque [French] [ACD/IUPAC Name]
Butanoic acid, 4-oxo-4-[[4-(1-pyrrolidinylmethyl)phenyl]amino]- [ACD/Index Name]
3-{N-[4-(pyrrolidinylmethyl)phenyl]carbamoyl}propanoic acid
4-oxo-4-((4-(pyrrolidin-1-ylmethyl)phenyl)amino)butanoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 05596340 [DBID]
MFCD03724816 [DBID]
TimTec1_008382 [DBID]
ZINC00795283 [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: 512.7±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 82.5±3.0 kJ/mol
    Flash Point: 263.8±27.3 °C
    Index of Refraction: 1.614
    Molar Refractivity: 76.3±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 0.86
    ACD/LogD (pH 5.5): -1.43
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.41
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 70 Å2
    Polarizability: 30.2±0.5 10-24cm3
    Surface Tension: 62.4±3.0 dyne/cm
    Molar Volume: 218.8±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) =  1.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  512.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  308.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.69E-012  (Modified Grain method)
    Subcooled liquid VP: 1.32E-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):  937.1
       log Kow used: 1.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  32379 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 :   2.59E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.372E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.47  (KowWin est)
  Log Kaw used:  -14.975  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.445
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6936
   Biowin2 (Non-Linear Model)     :   0.5489
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6441  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7520  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2679
   Biowin6 (MITI Non-Linear Model):   0.1081
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4370
 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):  1.76E-006 Pa (1.32E-008 mm Hg)
  Log Koa (Koawin est  ): 16.445
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.7 
       Octanol/air (Koa) model:  6.84E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.984 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 109.4113 E-12 cm3/molecule-sec
      Half-Life =     0.098 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.173 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  107.8
      Log Koc:  2.032 

 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: 1.47 (estimated)

 Volatilization from Water:
    Henry LC:  2.59E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.758E+013  hours   (1.566E+012 days)
    Half-Life from Model Lake : 4.099E+014  hours   (1.708E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       4.87e-008       2.35         1000       
   Water     33.5            900          1000       
   Soil      66.5            1.8e+003     1000       
   Sediment  0.0832          8.1e+003     0          
     Persistence Time: 1.18e+003 hr

    Click to predict properties on the Chemicalize site


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