ChemSpider 2D Image | 4-{Decyl[2-(2-hydroxyethoxy)ethyl]amino}-4-oxo-2-butenoic acid | C18H33NO5

4-{Decyl[2-(2-hydroxyethoxy)ethyl]amino}-4-oxo-2-butenoic acid

  • Molecular FormulaC18H33NO5
  • Average mass343.458 Da
  • Monoisotopic mass343.235870 Da
  • ChemSpider ID2599617

More details:

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

2-Butenoic acid, 4-[decyl[2-(2-hydroxyethoxy)ethyl]amino]-4-oxo- [ACD/Index Name]
4-{Decyl[2-(2-hydroxyethoxy)ethyl]amino}-4-oxo-2-butenoic acid [ACD/IUPAC Name]
4-{Decyl[2-(2-hydroxyethoxy)ethyl]amino}-4-oxo-2-butensäure [German] [ACD/IUPAC Name]
Acide 4-{décyl[2-(2-hydroxyéthoxy)éthyl]amino}-4-oxo-2-buténoïque [French] [ACD/IUPAC 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: 541.6±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 94.2±6.0 kJ/mol
Flash Point: 281.4±27.3 °C
Index of Refraction: 1.496
Molar Refractivity: 94.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 0
ACD/LogP: 3.20
ACD/LogD (pH 5.5): 1.47
ACD/BCF (pH 5.5): 2.70
ACD/KOC (pH 5.5): 20.65
ACD/LogD (pH 7.4): -0.12
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 87 Å2
Polarizability: 37.3±0.5 10-24cm3
Surface Tension: 42.9±3.0 dyne/cm
Molar Volume: 322.1±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) =  3.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  496.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.45E-012  (Modified Grain method)
    Subcooled liquid VP: 2.33E-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):  11.58
       log Kow used: 3.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  653.96 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.29E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.562E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.24  (KowWin est)
  Log Kaw used:  -16.278  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.518
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7867
   Biowin2 (Non-Linear Model)     :   0.7307
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2002  (weeks       )
   Biowin4 (Primary Survey Model) :   4.3320  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8159
   Biowin6 (MITI Non-Linear Model):   0.7663
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1240
 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):  3.11E-008 Pa (2.33E-010 mm Hg)
  Log Koa (Koawin est  ): 19.518
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  96.6 
       Octanol/air (Koa) model:  8.09E+006 
   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 =  69.9260 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  70.8570 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.836 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.811 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.087500 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    13.097 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     6.549 Days (at 7E11 mol/cm3) [Trans-isomer]
   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    :  15.98
      Log Koc:  1.204 

 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: 3.24 (estimated)

 Volatilization from Water:
    Henry LC:  1.29E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.411E+014  hours   (3.505E+013 days)
    Half-Life from Model Lake : 9.176E+015  hours   (3.823E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               8.33  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.19  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       1.2e-007        3.63         1000       
   Water     16.4            360          1000       
   Soil      83.1            720          1000       
   Sediment  0.435           3.24e+003    0          
     Persistence Time: 780 hr

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