ChemSpider 2D Image | Elaidamide | C18H35NO

Elaidamide

  • Molecular FormulaC18H35NO
  • Average mass281.477 Da
  • Monoisotopic mass281.271851 Da
  • ChemSpider ID4510066
  • Double-bond stereo - Double-bond stereo


More details:






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

(9E)-9-Octadecenamid [German] [ACD/IUPAC Name]
(9E)-9-Octadecenamide [ACD/IUPAC Name]
(9E)-9-Octadécénamide [French] [ACD/IUPAC Name]
(9E)-9-Octadecenimidic acid [ACD/IUPAC Name]
(9E)-9-Octadecenimidsäure [German] [ACD/IUPAC Name]
(9E)-Octadec-9-enamide
224-316-5 [EINECS]
4303-70-2 [RN]
9-Octadecenamide, (9E)- [ACD/Index Name]
9-Octadecenimidic acid, (9E)- [ACD/Index Name]
More...

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

Bio1_000046 [DBID]
Bio1_000535 [DBID]
Bio1_001024 [DBID]
Bio2_000209 [DBID]
Bio2_000689 [DBID]
CBiol_001760 [DBID]
DXA [DBID]
KBio2_000209 [DBID]
KBio2_002777 [DBID]
KBio2_005345 [DBID]
More...

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

Density: 0.9±0.1 g/cm3
Boiling Point: 433.3±24.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.9±3.0 kJ/mol
Flash Point: 215.9±22.9 °C
Index of Refraction: 1.469
Molar Refractivity: 89.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 1
ACD/LogP: 6.75
ACD/LogD (pH 5.5): 6.75
ACD/BCF (pH 5.5): 78993.98
ACD/KOC (pH 5.5): 111500.66
ACD/LogD (pH 7.4): 6.75
ACD/BCF (pH 7.4): 78994.06
ACD/KOC (pH 7.4): 111500.79
Polar Surface Area: 43 Å2
Polarizability: 35.3±0.5 10-24cm3
Surface Tension: 33.4±3.0 dyne/cm
Molar Volume: 320.1±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) =  6.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  414.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  158.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.56E-007  (Modified Grain method)
    Subcooled liquid VP: 3.66E-006 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):  0.04591
       log Kow used: 6.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.071272 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.16E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.259E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.48  (KowWin est)
  Log Kaw used:  -4.427  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.907
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9321
   Biowin2 (Non-Linear Model)     :   0.9720
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8213  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9161  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7060
   Biowin6 (MITI Non-Linear Model):   0.7981
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0877
 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):  0.000488 Pa (3.66E-006 mm Hg)
  Log Koa (Koawin est  ): 10.907
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00615 
       Octanol/air (Koa) model:  0.0198 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.182 
       Mackay model           :  0.33 
       Octanol/air (Koa) model:  0.613 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  80.0732 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  87.6732 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.603 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.464 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.256 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.017E+005
      Log Koc:  5.007 

 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 = 2.790 (BCF = 616.6)
       log Kow used: 6.48 (estimated)

 Volatilization from Water:
    Henry LC:  9.16E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1074  hours   (44.75 days)
    Half-Life from Model Lake : 1.186E+004  hours   (494.1 days)

 Removal In Wastewater Treatment:
    Total removal:              93.41  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.63  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       0.0532          1.27         1000       
   Water     5.2             360          1000       
   Soil      31.5            720          1000       
   Sediment  63.2            3.24e+003    0          
     Persistence Time: 1.11e+003 hr




                    

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