ChemSpider 2D Image | (9Z)-9-Octadecen-1-yl acrylate | C21H38O2

(9Z)-9-Octadecen-1-yl acrylate

  • Molecular FormulaC21H38O2
  • Average mass322.525 Da
  • Monoisotopic mass322.287170 Da
  • ChemSpider ID4941030

  • Double-bond stereo - Double-bond stereo

More details:

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

(9Z)-9-Octadecen-1-yl 2-propenoate
(9Z)-9-Octadecen-1-yl acrylate [ACD/IUPAC Name]
(9Z)-9-Octadecen-1-yl-acrylat [German] [ACD/IUPAC Name]
(9Z)-Octadec-9-en-1-yl acrylate
13533-18-1 [RN]
236-889-9 [EINECS]
2-Propenoic acid, (9Z)-9-octadecen-1-yl ester [ACD/Index Name]
2-Propenoic acid, (9Z)-9-octadecenyl ester
Acrylate de (9Z)-9-octadécén-1-yle [French] [ACD/IUPAC Name]
(9Z)-OCTADEC-9-EN-1-YL PROP-2-ENOATE
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.9±0.1 g/cm3
Boiling Point: 409.5±24.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.2±3.0 kJ/mol
Flash Point: 198.5±14.0 °C
Index of Refraction: 1.461
Molar Refractivity: 100.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 1
ACD/LogP: 9.31
ACD/LogD (pH 5.5): 8.43
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 920373.25
ACD/LogD (pH 7.4): 8.43
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 920373.25
Polar Surface Area: 26 Å2
Polarizability: 40.0±0.5 10-24cm3
Surface Tension: 31.2±3.0 dyne/cm
Molar Volume: 367.4±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) =  8.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  374.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  97.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.72E-006  (Modified Grain method)
    Subcooled liquid VP: 3.36E-005 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):  0.0002448
       log Kow used: 8.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00024227 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.00E-002  atm-m3/mole
   Group Method:   4.15E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.165E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.86  (KowWin est)
  Log Kaw used:  -0.388  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.248
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8766
   Biowin2 (Non-Linear Model)     :   0.9873
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9250  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8804  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8689
   Biowin6 (MITI Non-Linear Model):   0.9059
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6329
 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):  0.00448 Pa (3.36E-005 mm Hg)
  Log Koa (Koawin est  ): 9.248
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00067 
       Octanol/air (Koa) model:  0.000435 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0236 
       Mackay model           :  0.0508 
       Octanol/air (Koa) model:  0.0336 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  86.6004 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  94.2004 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.482 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.363 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.175000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    20.174999 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.088 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.363 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.0372 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.124E+005
      Log Koc:  5.327 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.224E-003  L/mol-sec
  Kb Half-Life at pH 8:       2.381  years  
  Kb Half-Life at pH 7:      23.812  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.760 (BCF = 5.751)
       log Kow used: 8.86 (estimated)

 Volatilization from Water:
    Henry LC:  0.00415 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.086  hours
    Half-Life from Model Lake :      173.3  hours   (7.223 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.0467          1.22         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


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