ChemSpider 2D Image | 3-(3-Chlorophenyl)-3-[(3-cyclohexylpropanoyl)amino]propanoic acid | C18H24ClNO3

3-(3-Chlorophenyl)-3-[(3-cyclohexylpropanoyl)amino]propanoic acid

  • Molecular FormulaC18H24ClNO3
  • Average mass337.841 Da
  • Monoisotopic mass337.144470 Da
  • ChemSpider ID4098151

More details:

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

3-(3-Chlorophenyl)-3-[(3-cyclohexylpropanoyl)amino]propanoic acid [ACD/IUPAC Name]
3-(3-Chlorphenyl)-3-[(3-cyclohexylpropanoyl)amino]propansäure [German] [ACD/IUPAC Name]
Acide 3-(3-chlorophényl)-3-[(3-cyclohexylpropanoyl)amino]propanoïque [French] [ACD/IUPAC Name]
Benzenepropanoic acid, 3-chloro-β-[(3-cyclohexyl-1-oxopropyl)amino]- [ACD/Index Name]
3-(3-CHLOROPHENYL)-3-(3-CYCLOHEXYLPROPANAMIDO)PROPANOIC ACID
3-(3-chlorophenyl)-3-(3-cyclohexylpropanoylamino)propanoic acid
3-(3-Chloro-phenyl)-3-(3-cyclohexyl-propionylamino)-propionic acid

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

A3455/0146711 [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: 547.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 87.0±3.0 kJ/mol
Flash Point: 285.0±28.7 °C
Index of Refraction: 1.547
Molar Refractivity: 90.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.28
ACD/LogD (pH 5.5): 2.51
ACD/BCF (pH 5.5): 20.90
ACD/KOC (pH 5.5): 116.69
ACD/LogD (pH 7.4): 0.77
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.13
Polar Surface Area: 66 Å2
Polarizability: 35.7±0.5 10-24cm3
Surface Tension: 47.3±3.0 dyne/cm
Molar Volume: 284.0±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) =  4.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  509.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.39E-010  (Modified Grain method)
    Subcooled liquid VP: 1.56E-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):  0.8996
       log Kow used: 4.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  41.53 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 :   4.65E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.869E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.58  (KowWin est)
  Log Kaw used:  -11.721  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.301
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6871
   Biowin2 (Non-Linear Model)     :   0.3846
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5564  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7860  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3034
   Biowin6 (MITI Non-Linear Model):   0.0877
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7786
 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):  2.08E-006 Pa (1.56E-008 mm Hg)
  Log Koa (Koawin est  ): 16.301
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.44 
       Octanol/air (Koa) model:  4.91E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.981 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.9365 E-12 cm3/molecule-sec
      Half-Life =     0.298 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.572 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.986 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6425
      Log Koc:  3.808 

 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: 4.58 (estimated)

 Volatilization from Water:
    Henry LC:  4.65E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.314E+010  hours   (9.643E+008 days)
    Half-Life from Model Lake : 2.525E+011  hours   (1.052E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              60.17  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    59.61  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       2.6e-005        7.14         1000       
   Water     9.78            900          1000       
   Soil      81.4            1.8e+003     1000       
   Sediment  8.8             8.1e+003     0          
     Persistence Time: 2.02e+003 hr

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