ChemSpider 2D Image | 3-(4-{2-[(Cyclohexylmethyl)(heptyl)amino]-2-oxoethoxy}phenyl)-2-ethoxypropanoic acid | C27H43NO5

3-(4-{2-[(Cyclohexylmethyl)(heptyl)amino]-2-oxoethoxy}phenyl)-2-ethoxypropanoic acid

  • Molecular FormulaC27H43NO5
  • Average mass461.634 Da
  • Monoisotopic mass461.314117 Da
  • ChemSpider ID8464005

More details:

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

3-(4-{2-[(Cyclohexylmethyl)(heptyl)amino]-2-oxoethoxy}phenyl)-2-ethoxypropanoic acid [ACD/IUPAC Name]
3-(4-{2-[(Cyclohexylmethyl)(heptyl)amino]-2-oxoethoxy}phenyl)-2-ethoxypropansäure [German] [ACD/IUPAC Name]
Acide 3-(4-{2-[(cyclohexylméthyl)(heptyl)amino]-2-oxoéthoxy}phényl)-2-éthoxypropanoïque [French] [ACD/IUPAC Name]
Benzenepropanoic acid, 4-[2-[(cyclohexylmethyl)heptylamino]-2-oxoethoxy]-α-ethoxy- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 616.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 96.1±3.0 kJ/mol
Flash Point: 326.4±30.1 °C
Index of Refraction: 1.517
Molar Refractivity: 130.8±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 1
ACD/LogP: 5.97
ACD/LogD (pH 5.5): 4.47
ACD/BCF (pH 5.5): 511.99
ACD/KOC (pH 5.5): 869.79
ACD/LogD (pH 7.4): 2.90
ACD/BCF (pH 7.4): 13.75
ACD/KOC (pH 7.4): 23.36
Polar Surface Area: 76 Å2
Polarizability: 51.8±0.5 10-24cm3
Surface Tension: 41.9±3.0 dyne/cm
Molar Volume: 432.5±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) =  6.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  579.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.41E-013  (Modified Grain method)
    Subcooled liquid VP: 2.59E-010 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):  0.004233
       log Kow used: 6.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.13844 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.62E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.350E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.41  (KowWin est)
  Log Kaw used:  -11.970  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.380
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7583
   Biowin2 (Non-Linear Model)     :   0.7364
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6461  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0406  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3264
   Biowin6 (MITI Non-Linear Model):   0.0869
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0972
 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):  3.45E-008 Pa (2.59E-010 mm Hg)
  Log Koa (Koawin est  ): 18.380
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  86.9 
       Octanol/air (Koa) model:  5.89E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  91.2948 E-12 cm3/molecule-sec
      Half-Life =     0.117 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.406 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.677E+004
      Log Koc:  4.428 

 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 = 1.750 (BCF = 56.23)
       log Kow used: 6.41 (estimated)

 Volatilization from Water:
    Henry LC:  2.62E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.801E+010  hours   (2.001E+009 days)
    Half-Life from Model Lake : 5.238E+011  hours   (2.182E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              93.30  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.52  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       0.000542        2.81         1000       
   Water     2.32            900          1000       
   Soil      43.7            1.8e+003     1000       
   Sediment  54              8.1e+003     0          
     Persistence Time: 3.73e+003 hr

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