ChemSpider 2D Image | Palmitoleic acid | C16H30O2

Palmitoleic acid

  • Molecular FormulaC16H30O2
  • Average mass254.408 Da
  • Monoisotopic mass254.224579 Da
  • ChemSpider ID393216
  • Double-bond stereo - Double-bond stereo


More details:






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

(9Z)-9-Hexadecenoic acid [ACD/IUPAC Name]
(9Z)-9-Hexadecensäure [German] [ACD/IUPAC Name]
(9Z)-Hexadec-9-enoic acid
(9Z)-Hexadecenoic acid
(Z)-9-Hexadecenoic acid
(Z)-Palmitoleic acid
206-765-9 [EINECS]
209B6YPZ4I
373-49-9 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

76169_FLUKA [DBID]
C08362 [DBID]
CHEBI:28716 [DBID]
LI7 [DBID]
LMFA01030056 [DBID]
NSC277452 [DBID]
P9417_SIGMA [DBID]
PAM [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: 363.6±0.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 67.0±6.0 kJ/mol
    Flash Point: 239.2±14.4 °C
    Index of Refraction: 1.466
    Molar Refractivity: 77.8±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 13
    #Rule of 5 Violations: 1
    ACD/LogP: 6.64
    ACD/LogD (pH 5.5): 5.51
    ACD/BCF (pH 5.5): 5809.70
    ACD/KOC (pH 5.5): 10215.60
    ACD/LogD (pH 7.4): 3.71
    ACD/BCF (pH 7.4): 93.17
    ACD/KOC (pH 7.4): 163.82
    Polar Surface Area: 37 Å2
    Polarizability: 30.8±0.5 10-24cm3
    Surface Tension: 33.9±3.0 dyne/cm
    Molar Volume: 280.9±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) =  6.75
        Log Kow (Exper. database match) =  6.58
           Exper. Ref:  Sangster (1994)
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  362.41  (Adapted Stein & Brown method)
        Melting Pt (deg C):  116.11  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  6.69E-005  (Modified Grain method)
        MP  (exp database):  0.5 deg C
    
     Water Solubility Estimate from Log Kow (WSKOW v1.41):
        Water Solubility at 25 deg C (mg/L):  0.1334
           log Kow used: 6.58 (expkow database)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.2192 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 :   2.54E-005  atm-m3/mole
       Group Method:   9.74E-006  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  1.679E-004 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  6.58  (exp database)
      Log Kaw used:  -2.984  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  9.564
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.8075
       Biowin2 (Non-Linear Model)     :   0.8679
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   3.2999  (days-weeks  )
       Biowin4 (Primary Survey Model) :   4.1353  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.7422
       Biowin6 (MITI Non-Linear Model):   0.8243
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.7904
     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):  0.00892 Pa (6.69E-005 mm Hg)
      Log Koa (Koawin est  ): 9.564
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.000336 
           Octanol/air (Koa) model:  0.000899 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.012 
           Mackay model           :  0.0262 
           Octanol/air (Koa) model:  0.0671 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  72.6997 E-12 cm3/molecule-sec [Cis-isomer]
          OVERALL OH Rate Constant =  80.2997 E-12 cm3/molecule-sec [Trans-isomer]
          Half-Life =    1.766 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
          Half-Life =    1.598 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): 0.0191 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  3431
          Log Koc:  3.535 
    
     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 = 1.750 (BCF = 56.23)
           log Kow used: 6.58 (expkow database)
    
     Volatilization from Water:
        Henry LC:  9.74E-006 atm-m3/mole  (estimated by Group SAR Method)
        Half-Life from Model River:      97.51  hours   (4.063 days)
        Half-Life from Model Lake :       1197  hours   (49.89 days)
    
     Removal In Wastewater Treatment:
        Total removal:              93.54  percent
        Total biodegradation:        0.78  percent
        Total sludge adsorption:    92.76  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       0.104           1.32         1000       
       Water     7.35            208          1000       
       Soil      33.1            416          1000       
       Sediment  59.4            1.87e+003    0          
         Persistence Time: 604 hr
    
    
    
    
                        

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