ChemSpider 2D Image | 4-[4-[cyclohexyloxy(oxo)methyl]anilino]-4-oxobutanoic acid | C17H21NO5

4-[4-[cyclohexyloxy(oxo)methyl]anilino]-4-oxobutanoic acid

  • Molecular FormulaC17H21NO5
  • Average mass319.352 Da
  • Monoisotopic mass319.141968 Da
  • ChemSpider ID603895

More details:

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

4-({4-[(Cyclohexyloxy)carbonyl]phenyl}amino)-4-oxobutanoic acid [ACD/IUPAC Name]
4-({4-[(Cyclohexyloxy)carbonyl]phenyl}amino)-4-oxobutansäure [German] [ACD/IUPAC Name]
4-[4-[cyclohexyloxy(oxo)methyl]anilino]-4-oxobutanoic acid
Acide 4-({4-[(cyclohexyloxy)carbonyl]phényl}amino)-4-oxobutanoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-[(3-carboxy-1-oxopropyl)amino]-, 1-cyclohexyl ester [ACD/Index Name]
3-({4-[(cyclohexyloxy)carbonyl]phenyl}carbamoyl)propanoic acid
3-{N-[4-(cyclohexyloxycarbonyl)phenyl]carbamoyl}propanoic acid

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

ChemDiv2_000737 [DBID]
EU-0044412 [DBID]
MLS000112773 [DBID]
SMR000108682 [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: 573.5±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.4±3.0 kJ/mol
Flash Point: 300.6±25.9 °C
Index of Refraction: 1.567
Molar Refractivity: 82.9±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.66
ACD/LogD (pH 5.5): 2.11
ACD/BCF (pH 5.5): 14.10
ACD/KOC (pH 5.5): 125.27
ACD/LogD (pH 7.4): 0.31
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.97
Polar Surface Area: 93 Å2
Polarizability: 32.9±0.5 10-24cm3
Surface Tension: 55.2±5.0 dyne/cm
Molar Volume: 253.9±5.0 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) =  3.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  512.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.14E-010  (Modified Grain method)
    Subcooled liquid VP: 1.32E-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):  13.14
       log Kow used: 3.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  970.57 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.14E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.646E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.35  (KowWin est)
  Log Kaw used:  -13.535  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.885
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0525
   Biowin2 (Non-Linear Model)     :   0.9972
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9440  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2069  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6564
   Biowin6 (MITI Non-Linear Model):   0.5413
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2635
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.76E-006 Pa (1.32E-008 mm Hg)
  Log Koa (Koawin est  ): 16.885
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.7 
       Octanol/air (Koa) model:  1.88E+004 
   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 =  27.1936 E-12 cm3/molecule-sec
      Half-Life =     0.393 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.720 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    :  70.17
      Log Koc:  1.846 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.417E-003  L/mol-sec
  Kb Half-Life at pH 8:       2.332  years  
  Kb Half-Life at pH 7:      23.323  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 3.35 (estimated)

 Volatilization from Water:
    Henry LC:  7.14E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.465E+012  hours   (6.106E+010 days)
    Half-Life from Model Lake : 1.599E+013  hours   (6.661E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              10.04  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.88  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       1.21e-006       9.44         1000       
   Water     16.3            360          1000       
   Soil      83.2            720          1000       
   Sediment  0.535           3.24e+003    0          
     Persistence Time: 782 hr

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