ChemSpider 2D Image | (1-{2-[(4-Chlorophenyl)amino]-2-oxoethyl}cyclopentyl)acetic acid | C15H18ClNO3

(1-{2-[(4-Chlorophenyl)amino]-2-oxoethyl}cyclopentyl)acetic acid

  • Molecular FormulaC15H18ClNO3
  • Average mass295.761 Da
  • Monoisotopic mass295.097534 Da
  • ChemSpider ID826631

More details:

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

(1-{2-[(4-Chlorophenyl)amino]-2-oxoethyl}cyclopentyl)acetic acid [ACD/IUPAC Name]
(1-{2-[(4-Chlorphenyl)amino]-2-oxoethyl}cyclopentyl)essigsäure [German] [ACD/IUPAC Name]
Acide (1-{2-[(4-chlorophényl)amino]-2-oxoéthyl}cyclopentyl)acétique [French] [ACD/IUPAC Name]
Cyclopentaneacetic acid, 1-[2-[(4-chlorophenyl)amino]-2-oxoethyl]- [ACD/Index Name]
{1-[(4-Chloro-phenylcarbamoyl)-methyl]-cyclopentyl}-acetic acid
2-({[N-(4-chlorophenyl)carbamoyl]methyl}cyclopentyl)acetic acid
2-[1-[2-(4-chloroanilino)-2-oxoethyl]cyclopentyl]acetic acid
618414-34-9 [RN]
MFCD03675842

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

ChemDiv3_006141 [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: 531.3±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.9±3.0 kJ/mol
    Flash Point: 275.1±23.2 °C
    Index of Refraction: 1.587
    Molar Refractivity: 77.3±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.34
    ACD/LogD (pH 5.5): 2.32
    ACD/BCF (pH 5.5): 21.53
    ACD/KOC (pH 5.5): 180.51
    ACD/LogD (pH 7.4): 0.52
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.87
    Polar Surface Area: 66 Å2
    Polarizability: 30.6±0.5 10-24cm3
    Surface Tension: 56.4±3.0 dyne/cm
    Molar Volume: 229.8±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) =  3.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  474.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.66E-009  (Modified Grain method)
    Subcooled liquid VP: 1.19E-007 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):  8.62
       log Kow used: 3.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  111.51 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 :   8.21E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.494E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.72  (KowWin est)
  Log Kaw used:  -11.474  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.194
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5232
   Biowin2 (Non-Linear Model)     :   0.1686
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4372  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6932  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4244
   Biowin6 (MITI Non-Linear Model):   0.1785
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0913
 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):  1.59E-005 Pa (1.19E-007 mm Hg)
  Log Koa (Koawin est  ): 15.194
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.189 
       Octanol/air (Koa) model:  384 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.872 
       Mackay model           :  0.938 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.4859 E-12 cm3/molecule-sec
      Half-Life =     1.128 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.531 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.905 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  213.7
      Log Koc:  2.330 

 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: 3.72 (estimated)

 Volatilization from Water:
    Henry LC:  8.21E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.226E+010  hours   (5.11E+008 days)
    Half-Life from Model Lake : 1.338E+011  hours   (5.575E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              19.08  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.85  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       6.57e-006       27.1         1000       
   Water     11.3            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  1.38            8.1e+003     0          
     Persistence Time: 1.86e+003 hr

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