ChemSpider 2D Image | 5-[(2-Chlorophenyl)amino]-3-methyl-5-oxo-2-propylpentanoic acid | C15H20ClNO3

5-[(2-Chlorophenyl)amino]-3-methyl-5-oxo-2-propylpentanoic acid

  • Molecular FormulaC15H20ClNO3
  • Average mass297.777 Da
  • Monoisotopic mass297.113159 Da
  • ChemSpider ID2378972

More details:

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

5-[(2-Chlorophenyl)amino]-3-methyl-5-oxo-2-propylpentanoic acid [ACD/IUPAC Name]
5-[(2-Chlorphenyl)amino]-3-methyl-5-oxo-2-propylpentansäure [German] [ACD/IUPAC Name]
Acide 5-[(2-chlorophényl)amino]-3-méthyl-5-oxo-2-propylpentanoïque [French] [ACD/IUPAC Name]
Pentanoic acid, 5-[(2-chlorophenyl)amino]-3-methyl-5-oxo-2-propyl- [ACD/Index Name]
2-[2-(2-Chloro-phenylcarbamoyl)-1-methyl-ethyl]-pentanoic acid
2-{2-[N-(2-chlorophenyl)carbamoyl]-isopropyl}pentanoic acid
334506-84-2 [RN]
4-[(2-CHLOROPHENYL)CARBAMOYL]-3-METHYL-2-PROPYLBUTANOIC ACID
5-(2-chloroanilino)-3-methyl-5-oxo-2-propylpentanoic acid

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

BAS 02592663 [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: 502.4±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.2±3.0 kJ/mol
    Flash Point: 257.6±25.9 °C
    Index of Refraction: 1.560
    Molar Refractivity: 79.3±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.06
    ACD/LogD (pH 5.5): 2.12
    ACD/BCF (pH 5.5): 13.72
    ACD/KOC (pH 5.5): 116.62
    ACD/LogD (pH 7.4): 0.32
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.84
    Polar Surface Area: 66 Å2
    Polarizability: 31.5±0.5 10-24cm3
    Surface Tension: 46.8±3.0 dyne/cm
    Molar Volume: 245.4±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) =  3.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  462.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.85E-009  (Modified Grain method)
    Subcooled liquid VP: 2.37E-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):  21.86
       log Kow used: 3.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  51.803 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 :   1.86E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.901E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.23  (KowWin est)
  Log Kaw used:  -11.119  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.349
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7062
   Biowin2 (Non-Linear Model)     :   0.5247
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6449  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8438  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2208
   Biowin6 (MITI Non-Linear Model):   0.0653
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7419
 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):  3.16E-005 Pa (2.37E-007 mm Hg)
  Log Koa (Koawin est  ): 14.349
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0949 
       Octanol/air (Koa) model:  54.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.774 
       Mackay model           :  0.884 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.4108 E-12 cm3/molecule-sec
      Half-Life =     0.551 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.612 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.829 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  204
      Log Koc:  2.310 

 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: 3.23 (estimated)

 Volatilization from Water:
    Henry LC:  1.86E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.432E+009  hours   (2.263E+008 days)
    Half-Life from Model Lake : 5.926E+010  hours   (2.469E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               8.20  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     8.05  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       8.19e-006       13.2         1000       
   Water     12.1            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  0.466           8.1e+003     0          
     Persistence Time: 1.81e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement