ChemSpider 2D Image | 4-[(4-Chlorophenyl)amino]-4-oxo-3-(1-pyrrolidinyl)butanoic acid | C14H17ClN2O3

4-[(4-Chlorophenyl)amino]-4-oxo-3-(1-pyrrolidinyl)butanoic acid

  • Molecular FormulaC14H17ClN2O3
  • Average mass296.749 Da
  • Monoisotopic mass296.092773 Da
  • ChemSpider ID2230695

More details:






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

1-Pyrrolidinepropanoic acid, β-[[(4-chlorophenyl)amino]carbonyl]- [ACD/Index Name]
4-[(4-Chlorophenyl)amino]-4-oxo-3-(1-pyrrolidinyl)butanoic acid [ACD/IUPAC Name]
4-[(4-Chlorphenyl)amino]-4-oxo-3-(1-pyrrolidinyl)butansäure [German] [ACD/IUPAC Name]
Acide 4-[(4-chlorophényl)amino]-4-oxo-3-(1-pyrrolidinyl)butanoïque [French] [ACD/IUPAC Name]
3-[(4-CHLOROPHENYL)CARBAMOYL]-3-(PYRROLIDIN-1-YL)PROPANOIC ACID
4-(4-chloroanilino)-4-oxo-3-pyrrolidin-1-ium-1-ylbutanoate
4-(4-chloroanilino)-4-oxo-3-pyrrolidin-1-ylbutanoic acid
4-[(4-chlorophenyl)amino]-4-oxo-3-(pyrrolidinium-1-yl)butanoate
708243-00-9 [RN]
c14h17cln2o3

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 529.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.7±3.0 kJ/mol
Flash Point: 273.9±30.1 °C
Index of Refraction: 1.623
Molar Refractivity: 76.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.43
ACD/LogD (pH 5.5): 0.40
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.02
ACD/LogD (pH 7.4): 0.20
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.92
Polar Surface Area: 70 Å2
Polarizability: 30.2±0.5 10-24cm3
Surface Tension: 64.4±3.0 dyne/cm
Molar Volume: 215.9±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) =  1.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  512.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  308.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.64E-012  (Modified Grain method)
    Subcooled liquid VP: 1.31E-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):  310.6
       log Kow used: 1.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  39713 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 :   3.47E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.086E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.89  (KowWin est)
  Log Kaw used:  -13.848  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.738
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5014
   Biowin2 (Non-Linear Model)     :   0.1082
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3924  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5573  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1689
   Biowin6 (MITI Non-Linear Model):   0.0348
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0238
 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):  1.75E-006 Pa (1.31E-008 mm Hg)
  Log Koa (Koawin est  ): 15.738
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.72 
       Octanol/air (Koa) model:  1.34E+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 = 105.0052 E-12 cm3/molecule-sec
      Half-Life =     0.102 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.222 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    :  98.6
      Log Koc:  1.994 

 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: 1.89 (estimated)

 Volatilization from Water:
    Henry LC:  3.47E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.907E+012  hours   (1.211E+011 days)
    Half-Life from Model Lake : 3.171E+013  hours   (1.321E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.16  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.06  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       5.67e-007       2.45         1000       
   Water     25.1            900          1000       
   Soil      74.8            1.8e+003     1000       
   Sediment  0.0859          8.1e+003     0          
     Persistence Time: 1.37e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement