ChemSpider 2D Image | Ethyl (2R)-2-ethoxy-3-(4-{2-[heptyl(isopropoxycarbonyl)amino]ethoxy}phenyl)propanoate | C26H43NO6

Ethyl (2R)-2-ethoxy-3-(4-{2-[heptyl(isopropoxycarbonyl)amino]ethoxy}phenyl)propanoate

  • Molecular FormulaC26H43NO6
  • Average mass465.623 Da
  • Monoisotopic mass465.309052 Da
  • ChemSpider ID10174344

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2R)-2-Éthoxy-3-(4-{2-[heptyl(isopropoxycarbonyl)amino]éthoxy}phényl)propanoate d'éthyle [French] [ACD/IUPAC Name]
Benzenepropanoic acid, α-ethoxy-4-[2-[heptyl[(1-methylethoxy)carbonyl]amino]ethoxy]-, ethyl ester, (αR)- [ACD/Index Name]
Ethyl (2R)-2-ethoxy-3-(4-{2-[heptyl(isopropoxycarbonyl)amino]ethoxy}phenyl)propanoate [ACD/IUPAC Name]
Ethyl-(2R)-2-ethoxy-3-(4-{2-[heptyl(isopropoxycarbonyl)amino]ethoxy}phenyl)propanoat [German] [ACD/IUPAC Name]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 553.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.4±3.0 kJ/mol
Flash Point: 288.3±28.7 °C
Index of Refraction: 1.493
Molar Refractivity: 130.2±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 19
#Rule of 5 Violations: 1
ACD/LogP: 7.42
ACD/LogD (pH 5.5): 6.85
ACD/BCF (pH 5.5): 94323.91
ACD/KOC (pH 5.5): 126594.16
ACD/LogD (pH 7.4): 6.85
ACD/BCF (pH 7.4): 94323.91
ACD/KOC (pH 7.4): 126594.16
Polar Surface Area: 74 Å2
Polarizability: 51.6±0.5 10-24cm3
Surface Tension: 37.1±3.0 dyne/cm
Molar Volume: 448.2±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) =  6.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  475.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  157.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.05E-009  (Modified Grain method)
    Subcooled liquid VP: 1.13E-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):  0.002363
       log Kow used: 6.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0071622 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.39E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.309E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.68  (KowWin est)
  Log Kaw used:  -9.657  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.337
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7272
   Biowin2 (Non-Linear Model)     :   0.9385
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4204  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8664  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1959
   Biowin6 (MITI Non-Linear Model):   0.0922
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3622
 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):  1.51E-005 Pa (1.13E-007 mm Hg)
  Log Koa (Koawin est  ): 16.337
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.199 
       Octanol/air (Koa) model:  5.33E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.878 
       Mackay model           :  0.941 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  99.1512 E-12 cm3/molecule-sec
      Half-Life =     0.108 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.295 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.909 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.895E+004
      Log Koc:  4.590 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.196E-001  L/mol-sec
  Kb Half-Life at pH 8:      67.063  days   
  Kb Half-Life at pH 7:       1.836  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.940 (BCF = 870.9)
       log Kow used: 6.68 (estimated)

 Volatilization from Water:
    Henry LC:  5.39E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.344E+008  hours   (9.766E+006 days)
    Half-Life from Model Lake : 2.557E+009  hours   (1.065E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.64  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.86  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       0.000184        2.59         1000       
   Water     1.99            900          1000       
   Soil      42.2            1.8e+003     1000       
   Sediment  55.9            8.1e+003     0          
     Persistence Time: 3.89e+003 hr

Click to predict properties on the Chemicalize site


Advertisement