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Search term: MF = 'C_{14}H_{24}O_{2}'

ChemSpider 2D Image | 13-Tetradecynoic acid | C14H24O2

13-Tetradecynoic acid

  • Molecular FormulaC14H24O2
  • Average mass224.339 Da
  • Monoisotopic mass224.177628 Da
  • ChemSpider ID4472140

More details:






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

13-Tetradecinsäure [German] [ACD/IUPAC Name]
13-Tetradecynoic acid [ACD/Index Name] [ACD/IUPAC Name]
Acide 13-tétradécynoïque [French] [ACD/IUPAC Name]
Tetradec-13-ynoic acid
[82909-47-5]
13-TETRADECYNOIC ACID|TETRADEC-13-YNOIC ACID
13-tetradecynoicacid
82909-47-5 [RN]
Alkynyl Myristic Acid
MFCD18382104
More...

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

LMFA01030594 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 341.6±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 64.3±6.0 kJ/mol
Flash Point: 165.8±15.1 °C
Index of Refraction: 1.469
Molar Refractivity: 66.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 0
ACD/LogP: 4.74
ACD/LogD (pH 5.5): 3.50
ACD/BCF (pH 5.5): 172.15
ACD/KOC (pH 5.5): 823.69
ACD/LogD (pH 7.4): 1.70
ACD/BCF (pH 7.4): 2.76
ACD/KOC (pH 7.4): 13.21
Polar Surface Area: 37 Å2
Polarizability: 26.3±0.5 10-24cm3
Surface Tension: 37.7±3.0 dyne/cm
Molar Volume: 238.0±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) =  5.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  339.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  108.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.5E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000233 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):  2.889
       log Kow used: 5.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0316 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 :   2.03E-006  atm-m3/mole
   Group Method:   4.77E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.576E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.21  (KowWin est)
  Log Kaw used:  -4.081  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.291
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7134
   Biowin2 (Non-Linear Model)     :   0.6145
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0680  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9096  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7694
   Biowin6 (MITI Non-Linear Model):   0.8708
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.3087
 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):  0.0311 Pa (0.000233 mm Hg)
  Log Koa (Koawin est  ): 9.291
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.66E-005 
       Octanol/air (Koa) model:  0.00048 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00348 
       Mackay model           :  0.00767 
       Octanol/air (Koa) model:  0.037 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.2479 E-12 cm3/molecule-sec
      Half-Life =     0.481 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.769 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): 0.00557 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1009
      Log Koc:  3.004 

 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 = 0.750 (BCF = 5.623)
       log Kow used: 5.21 (estimated)

 Volatilization from Water:
    Henry LC:  4.77E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1840  hours   (76.67 days)
    Half-Life from Model Lake :  2.02E+004  hours   (841.6 days)

 Removal In Wastewater Treatment:
    Total removal:              83.34  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    82.62  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       0.668           11.5         1000       
   Water     15.4            360          1000       
   Soil      56.4            720          1000       
   Sediment  27.5            3.24e+003    0          
     Persistence Time: 655 hr




                    

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