ChemSpider 2D Image | 11-Dodecynoic acid | C12H20O2

11-Dodecynoic acid

  • Molecular FormulaC12H20O2
  • Average mass196.286 Da
  • Monoisotopic mass196.146332 Da
  • ChemSpider ID134146

More details:

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

11-Dodecinsäure [German] [ACD/IUPAC Name]
11-Dodecynoic acid [ACD/Index Name] [ACD/IUPAC Name]
Acide 11-dodécynoïque [French] [ACD/IUPAC Name]
Dodec-11-ynoic acid
16900-60-0 [RN]
MFCD20638255

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

LMFA01030474 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 310.0±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 60.6±6.0 kJ/mol
Flash Point: 149.8±15.1 °C
Index of Refraction: 1.468
Molar Refractivity: 57.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 3.68
ACD/LogD (pH 5.5): 2.61
ACD/BCF (pH 5.5): 36.46
ACD/KOC (pH 5.5): 271.02
ACD/LogD (pH 7.4): 0.81
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.35
Polar Surface Area: 37 Å2
Polarizability: 22.6±0.5 10-24cm3
Surface Tension: 38.4±3.0 dyne/cm
Molar Volume: 205.0±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) =  4.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  313.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  91.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000212  (Modified Grain method)
    Subcooled liquid VP: 0.000939 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):  27.91
       log Kow used: 4.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21.08 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 :   1.15E-006  atm-m3/mole
   Group Method:   2.39E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.962E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.23  (KowWin est)
  Log Kaw used:  -4.328  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.558
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7268
   Biowin2 (Non-Linear Model)     :   0.7036
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1300  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9501  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7541
   Biowin6 (MITI Non-Linear Model):   0.8652
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2568
 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):  0.125 Pa (0.000939 mm Hg)
  Log Koa (Koawin est  ): 8.558
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.4E-005 
       Octanol/air (Koa) model:  8.87E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000865 
       Mackay model           :  0.00191 
       Octanol/air (Koa) model:  0.00705 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.4218 E-12 cm3/molecule-sec
      Half-Life =     0.551 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.609 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.00139 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  296.5
      Log Koc:  2.472 

 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: 4.23 (estimated)

 Volatilization from Water:
    Henry LC:  2.39E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       3434  hours   (143.1 days)
    Half-Life from Model Lake : 3.757E+004  hours   (1566 days)

 Removal In Wastewater Treatment:
    Total removal:              41.52  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    41.11  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.842           13.2         1000       
   Water     21.4            360          1000       
   Soil      73.3            720          1000       
   Sediment  4.5             3.24e+003    0          
     Persistence Time: 535 hr

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