ChemSpider 2D Image | 4-[(3-Chloro-2-methylphenyl)amino]-4-oxo-3-(tetrahydro-2-furanyl)butanoic acid | C15H18ClNO4

4-[(3-Chloro-2-methylphenyl)amino]-4-oxo-3-(tetrahydro-2-furanyl)butanoic acid

  • Molecular FormulaC15H18ClNO4
  • Average mass311.761 Da
  • Monoisotopic mass311.092438 Da
  • ChemSpider ID2562613

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

2-Furanpropanoic acid, β-[[(3-chloro-2-methylphenyl)amino]carbonyl]tetrahydro- [ACD/Index Name]
4-[(3-Chlor-2-methylphenyl)amino]-4-oxo-3-(tetrahydro-2-furanyl)butansäure [German] [ACD/IUPAC Name]
4-[(3-Chloro-2-methylphenyl)amino]-4-oxo-3-(tetrahydro-2-furanyl)butanoic acid [ACD/IUPAC Name]
Acide 4-[(3-chloro-2-méthylphényl)amino]-4-oxo-3-(tétrahydro-2-furanyl)butanoïque [French] [ACD/IUPAC Name]
3-[(3-CHLORO-2-METHYLPHENYL)CARBAMOYL]-3-(OXOLAN-2-YL)PROPANOIC ACID
3-[N-(3-chloro-2-methylphenyl)carbamoyl]-3-oxolan-2-ylpropanoic acid
4-((3-chloro-2-methylphenyl)amino)-4-oxo-3-(tetrahydrofuran-2-yl)butanoic acid
4-(3-chloro-2-methylanilino)-4-oxo-3-(oxolan-2-yl)butanoic acid
4-[(3-chloro-2-methylphenyl)amino]-4-oxo-3-(tetrahydrofuran-2-yl)butanoic acid
4-[(3-chloro-2-methylphenyl)amino]-4-oxo-3-tetrahydrofuran-2-ylbutanoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2796/0118159 [DBID]
BAS 05307621 [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: 520.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 83.6±3.0 kJ/mol
    Flash Point: 268.7±30.1 °C
    Index of Refraction: 1.596
    Molar Refractivity: 79.0±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.19
    ACD/LogD (pH 5.5): 1.52
    ACD/BCF (pH 5.5): 4.25
    ACD/KOC (pH 5.5): 43.53
    ACD/LogD (pH 7.4): -0.26
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 76 Å2
    Polarizability: 31.3±0.5 10-24cm3
    Surface Tension: 58.4±3.0 dyne/cm
    Molar Volume: 232.2±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) =  1.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  488.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.26E-010  (Modified Grain method)
    Subcooled liquid VP: 5.34E-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):  239.3
       log Kow used: 1.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1612.9 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 :   7.57E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.073E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.92  (KowWin est)
  Log Kaw used:  -14.509  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.429
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4069
   Biowin2 (Non-Linear Model)     :   0.0497
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5305  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7453  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2365
   Biowin6 (MITI Non-Linear Model):   0.0391
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3231
 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):  7.12E-006 Pa (5.34E-008 mm Hg)
  Log Koa (Koawin est  ): 16.429
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.421 
       Octanol/air (Koa) model:  6.59E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.938 
       Mackay model           :  0.971 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  60.5905 E-12 cm3/molecule-sec
      Half-Life =     0.177 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.118 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.955 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  21.35
      Log Koc:  1.329 

 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: 1.92 (estimated)

 Volatilization from Water:
    Henry LC:  7.57E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.366E+013  hours   (5.69E+011 days)
    Half-Life from Model Lake :  1.49E+014  hours   (6.207E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.18  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.08  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       1.77e-008       4.24         1000       
   Water     24.5            900          1000       
   Soil      75.4            1.8e+003     1000       
   Sediment  0.0865          8.1e+003     0          
     Persistence Time: 1.38e+003 hr

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