ChemSpider 2D Image | MFCD00151403 | C18H31ClO

MFCD00151403

  • Molecular FormulaC18H31ClO
  • Average mass298.891 Da
  • Monoisotopic mass298.206329 Da
  • ChemSpider ID7993504
  • Double-bond stereo - Double-bond stereo


More details:






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

(9Z,12Z)-9,12-Octadecadienoyl chloride [ACD/IUPAC Name]
(9Z,12Z)-9,12-Octadecadienoylchlorid [German] [ACD/IUPAC Name]
(9Z,12Z)-Octadeca-9,12-dienoyl chloride
231-233-8 [EINECS]
7459-33-8 [RN]
9,12-Octadecadienoyl chloride, (9Z,12Z)- [ACD/Index Name]
Chlorure de (9Z,12Z)-9,12-octadécadiénoyle [French] [ACD/IUPAC Name]
Linoleic acid chloride
Linoleoyl Chloride
MFCD00151403
More...

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

L5753_SIGMA [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 0.9±0.1 g/cm3
    Boiling Point: 380.8±21.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 62.9±3.0 kJ/mol
    Flash Point: 183.7±15.2 °C
    Index of Refraction: 1.475
    Molar Refractivity: 90.4±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 14
    #Rule of 5 Violations: 1
    ACD/LogP: 7.92
    ACD/LogD (pH 5.5): 7.34
    ACD/BCF (pH 5.5): 222689.94
    ACD/KOC (pH 5.5): 234131.38
    ACD/LogD (pH 7.4): 7.34
    ACD/BCF (pH 7.4): 222689.94
    ACD/KOC (pH 7.4): 234131.38
    Polar Surface Area: 17 Å2
    Polarizability: 35.9±0.5 10-24cm3
    Surface Tension: 32.3±3.0 dyne/cm
    Molar Volume: 321.4±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) =  6.96
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  358.43  (Adapted Stein & Brown method)
        Melting Pt (deg C):  92.39  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  3.96E-005  (Modified Grain method)
        Subcooled liquid VP: 0.000177 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):  0.01431
           log Kow used: 6.96 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.018634 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Acid Chloride/Halide
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   4.79E-002  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.088E-003 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  6.96  (KowWin est)
      Log Kaw used:  0.292  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  6.668
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.7137
       Biowin2 (Non-Linear Model)     :   0.6475
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.8370  (weeks       )
       Biowin4 (Primary Survey Model) :   3.6856  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.4411
       Biowin6 (MITI Non-Linear Model):   0.3067
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.4566
     Ready Biodegradability Prediction:   NO
    
    Hydrocarbon Biodegradation (BioHCwin v1.01):
        Structure incompatible with current estimation method!
    
     Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
      Vapor pressure (liquid/subcooled):  0.0236 Pa (0.000177 mm Hg)
      Log Koa (Koawin est  ): 6.668
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.000127 
           Octanol/air (Koa) model:  1.14E-006 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.00457 
           Mackay model           :  0.0101 
           Octanol/air (Koa) model:  9.14E-005 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 130.3834 E-12 cm3/molecule-sec [Cis-isomer]
          OVERALL OH Rate Constant = 145.5834 E-12 cm3/molecule-sec [Trans-isomer]
          Half-Life =    0.984 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
          Half-Life =    0.882 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
       Ozone Reaction:
          OVERALL Ozone Rate Constant =    26.000000 E-17 cm3/molecule-sec [Cis-]
          OVERALL Ozone Rate Constant =    40.000000 E-17 cm3/molecule-sec [Trans-]
          Half-Life =     1.058 Hrs (at 7E11 mol/cm3) [Cis-isomer]
          Half-Life =     0.688 Hrs (at 7E11 mol/cm3) [Trans-isomer]
       Reaction With Nitrate Radicals May Be Important!
       Fraction sorbed to airborne particulates (phi): 0.00732 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  4.153E+004
          Log Koc:  4.618 
    
     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 = 3.156 (BCF = 1431)
           log Kow used: 6.96 (estimated)
    
     Volatilization from Water:
        Henry LC:  0.0479 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:      1.785  hours
        Half-Life from Model Lake :      164.4  hours   (6.852 days)
    
     Removal In Wastewater Treatment:
        Total removal:              94.37  percent
        Total biodegradation:        0.72  percent
        Total sludge adsorption:    90.09  percent
        Total to Air:                3.55  percent
          (using 10000 hr Bio P,A,S)
    
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       0.0301          0.688        1000       
       Water     4.2             360          1000       
       Soil      30.2            720          1000       
       Sediment  65.6            3.24e+003    0          
         Persistence Time: 1.15e+003 hr
    
    
    
    
                        

    Click to predict properties on the Chemicalize site






    Advertisement