ChemSpider 2D Image | Undecylenic acid monoethanolamide | C13H25NO2

Undecylenic acid monoethanolamide

  • Molecular FormulaC13H25NO2
  • Average mass227.343 Da
  • Monoisotopic mass227.188522 Da
  • ChemSpider ID79931

More details:






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

10-Undecenamide, N-(2-hydroxyethyl)- [ACD/Index Name]
20545-92-0 [RN]
243-870-9 [EINECS]
N-(2-Hydroxyethyl)-10-undecenamid [German] [ACD/IUPAC Name]
N-(2-Hydroxyethyl)-10-undecenamide [ACD/IUPAC Name]
N-(2-Hydroxyéthyl)-10-undécénamide [French] [ACD/IUPAC Name]
N-(2-Hydroxyethyl)undec-10-enamide
Undecylenic acid monoethanolamide
25377-63-3 [RN]
51000-85-2 [RN]
More...

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

9870N09I68 [DBID]
UNII:9870N09I68 [DBID]
UNII-9870N09I68 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.9±0.1 g/cm3
Boiling Point: 409.4±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 76.4±6.0 kJ/mol
Flash Point: 201.4±26.8 °C
Index of Refraction: 1.468
Molar Refractivity: 67.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 2.65
ACD/LogD (pH 5.5): 2.82
ACD/BCF (pH 5.5): 82.44
ACD/KOC (pH 5.5): 818.81
ACD/LogD (pH 7.4): 2.82
ACD/BCF (pH 7.4): 82.44
ACD/KOC (pH 7.4): 818.81
Polar Surface Area: 49 Å2
Polarizability: 26.6±0.5 10-24cm3
Surface Tension: 35.1±3.0 dyne/cm
Molar Volume: 241.7±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) =  2.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  392.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  145.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.91E-008  (Modified Grain method)
    Subcooled liquid VP: 3.17E-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):  184.3
       log Kow used: 2.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  770.13 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.14E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.100E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.61  (KowWin est)
  Log Kaw used:  -9.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.942
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0082
   Biowin2 (Non-Linear Model)     :   0.9731
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8025  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8546  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8363
   Biowin6 (MITI Non-Linear Model):   0.9032
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4403
 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):  4.23E-005 Pa (3.17E-007 mm Hg)
  Log Koa (Koawin est  ): 11.942
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.071 
       Octanol/air (Koa) model:  0.215 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.719 
       Mackay model           :  0.85 
       Octanol/air (Koa) model:  0.945 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  54.2271 E-12 cm3/molecule-sec
      Half-Life =     0.197 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.367 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.785 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  209.1
      Log Koc:  2.320 

 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 = 1.312 (BCF = 20.53)
       log Kow used: 2.61 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.744E+007  hours   (3.227E+006 days)
    Half-Life from Model Lake : 8.448E+008  hours   (3.52E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               3.45  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.34  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       0.000825        3.92         1000       
   Water     18.1            360          1000       
   Soil      81.7            720          1000       
   Sediment  0.151           3.24e+003    0          
     Persistence Time: 758 hr




                    

Click to predict properties on the Chemicalize site






Advertisement