ChemSpider 2D Image | Diethyl acetamido[2-(5-octyl-2-thienyl)ethyl]malonate | C23H37NO5S

Diethyl acetamido[2-(5-octyl-2-thienyl)ethyl]malonate

  • Molecular FormulaC23H37NO5S
  • Average mass439.609 Da
  • Monoisotopic mass439.239258 Da
  • ChemSpider ID8917054

More details:

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

Acétamido[2-(5-octyl-2-thiényl)éthyl]malonate de diéthyle [French] [ACD/IUPAC Name]
Diethyl acetamido[2-(5-octyl-2-thienyl)ethyl]malonate [ACD/IUPAC Name]
Diethyl-acetamido[2-(5-octyl-2-thienyl)ethyl]malonat [German] [ACD/IUPAC Name]
Propanedioic acid, 2-(acetylamino)-2-[2-(5-octyl-2-thienyl)ethyl]-, diethyl ester [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: 568.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.3±3.0 kJ/mol
Flash Point: 297.6±30.1 °C
Index of Refraction: 1.506
Molar Refractivity: 120.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 1
ACD/LogP: 6.94
ACD/LogD (pH 5.5): 6.47
ACD/BCF (pH 5.5): 49005.32
ACD/KOC (pH 5.5): 79224.33
ACD/LogD (pH 7.4): 6.47
ACD/BCF (pH 7.4): 49004.35
ACD/KOC (pH 7.4): 79222.76
Polar Surface Area: 110 Å2
Polarizability: 47.7±0.5 10-24cm3
Surface Tension: 39.9±3.0 dyne/cm
Molar Volume: 405.1±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) =  6.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  532.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.65E-011  (Modified Grain method)
    Subcooled liquid VP: 4E-009 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):  0.007944
       log Kow used: 6.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.13845 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.03E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.930E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.25  (KowWin est)
  Log Kaw used:  -9.907  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.157
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1306
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3904  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8554  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6374
   Biowin6 (MITI Non-Linear Model):   0.4865
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5589
 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):  5.33E-007 Pa (4E-009 mm Hg)
  Log Koa (Koawin est  ): 16.157
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.63 
       Octanol/air (Koa) model:  3.52E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.8679 E-12 cm3/molecule-sec
      Half-Life =     0.214 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.574 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.263E+004
      Log Koc:  4.721 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.169E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.880  years  
  Kb Half-Life at pH 7:      18.796  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.614 (BCF = 410.7)
       log Kow used: 6.25 (estimated)

 Volatilization from Water:
    Henry LC:  3.03E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.051E+008  hours   (1.688E+007 days)
    Half-Life from Model Lake :  4.42E+009  hours   (1.842E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              92.97  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.20  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       0.00361         5.15         1000       
   Water     2.63            900          1000       
   Soil      44.8            1.8e+003     1000       
   Sediment  52.6            8.1e+003     0          
     Persistence Time: 3.57e+003 hr

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