PLANNED MAINTENANCE

There will be scheduled maintenance work beginning on Wednesday 26th February 2020 from 11:00 AM through to 12.00 PM (GMT).

During this time, you may not be able to log into ChemSpider. We apologise for any inconvenience this might cause and thank you for your patience.


ChemSpider 2D Image | Erucic acid | C22H42O2

Erucic acid

  • Molecular FormulaC22H42O2
  • Average mass338.568 Da
  • Monoisotopic mass338.318481 Da
  • ChemSpider ID4444561
  • Double-bond stereo - Double-bond stereo


More details:



Featured data source



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

(13Z)-13-Docosenoic acid [ACD/IUPAC Name]
(13Z)-13-Docosensäure [German] [ACD/IUPAC Name]
(13Z)-Docos-13-enoic acid
(13Z)-Docosenoic acid
(Z)-13-Docosenoic acid
(Z)-docos-13-enoic acid
112-86-7 [RN]
13-cis-docosenoic acid
13-Docosenoic acid, (13Z)- [ACD/Index Name]
13-Docosenoic acid, (Z)-
More...

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

075441GMF2 [DBID]
UNII-075441GMF2 [DBID]
45629_FLUKA [DBID]
45630_FLUKA [DBID]
AI3-18180 [DBID]
AIDS017616 [DBID]
AIDS-017616 [DBID]
B8010_SIGMA [DBID]
C08316 [DBID]
CHEBI:28792 [DBID]
More...

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

Density: 0.9±0.1 g/cm3
Boiling Point: 386.1±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 69.7±6.0 kJ/mol
Flash Point: 349.9±15.2 °C
Index of Refraction: 1.468
Molar Refractivity: 105.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 19
#Rule of 5 Violations: 1
ACD/LogP: 9.82
ACD/LogD (pH 5.5): 8.01
ACD/BCF (pH 5.5): 459839.97
ACD/KOC (pH 5.5): 233658.59
ACD/LogD (pH 7.4): 6.21
ACD/BCF (pH 7.4): 7376.92
ACD/KOC (pH 7.4): 3748.43
Polar Surface Area: 37 Å2
Polarizability: 41.9±0.5 10-24cm3
Surface Tension: 33.9±3.0 dyne/cm
Molar Volume: 379.9±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) =  9.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  432.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  158.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.15E-006  (Modified Grain method)
    MP  (exp database):  33.5 deg C
    Subcooled liquid VP: 1.37E-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):  9.491e-005
       log Kow used: 9.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00017492 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.39E-004  atm-m3/mole
   Group Method:   7.73E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.398E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.69  (KowWin est)
  Log Kaw used:  -2.245  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.935
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7675
   Biowin2 (Non-Linear Model)     :   0.6655
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1139  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0139  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7883
   Biowin6 (MITI Non-Linear Model):   0.8447
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9463
 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):  0.000183 Pa (1.37E-006 mm Hg)
  Log Koa (Koawin est  ): 11.935
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0164 
       Octanol/air (Koa) model:  0.211 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.372 
       Mackay model           :  0.568 
       Octanol/air (Koa) model:  0.944 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  81.1780 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  88.7780 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.581 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.446 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): 0.47 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.351E+005
      Log Koc:  5.131 

 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: 9.69 (estimated)

 Volatilization from Water:
    Henry LC:  7.73E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      15.81  hours
    Half-Life from Model Lake :      326.8  hours   (13.62 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.0482          1.27         1000       
   Water     3.75            360          1000       
   Soil      28              720          1000       
   Sediment  68.2            3.24e+003    0          
     Persistence Time: 1.24e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement