ChemSpider 2D Image | 2-tetradecenoic acid | C14H26O2

2-tetradecenoic acid

  • Molecular FormulaC14H26O2
  • Average mass226.355 Da
  • Monoisotopic mass226.193283 Da
  • ChemSpider ID4445865
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-2-Tetradecenoic acid [ACD/IUPAC Name]
(2E)-2-Tetradecensäure [German] [ACD/IUPAC Name]
(2E)-tetradec-2-enoic acid
(9Z)-Tetradecenoic acid
2-tetradecenoic acid
2-Tetradecenoic acid, (2E)- [ACD/Index Name]
3E-tetradecenoic acid
4Z-tetradecenoic acid
5Z-Tetradecenoic acid
7Z-tetradecenoic acid
More...

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

CHEBI:37271 [DBID]
LMFA01030047 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 343.4±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 64.5±6.0 kJ/mol
Flash Point: 246.0±10.2 °C
Index of Refraction: 1.465
Molar Refractivity: 68.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 6.12
ACD/LogD (pH 5.5): 4.60
ACD/BCF (pH 5.5): 1184.40
ACD/KOC (pH 5.5): 3289.70
ACD/LogD (pH 7.4): 2.80
ACD/BCF (pH 7.4): 19.03
ACD/KOC (pH 7.4): 52.86
Polar Surface Area: 37 Å2
Polarizability: 27.2±0.5 10-24cm3
Surface Tension: 33.9±3.0 dyne/cm
Molar Volume: 247.9±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) =  5.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  339.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  99.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.52E-005  (Modified Grain method)
    Subcooled liquid VP: 0.00024 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):  0.9431
       log Kow used: 5.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.44462 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.70E-006  atm-m3/mole
   Group Method:   4.35E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.427E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.77  (KowWin est)
  Log Kaw used:  -3.502  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.272
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8209
   Biowin2 (Non-Linear Model)     :   0.9073
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3619  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1758  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7268
   Biowin6 (MITI Non-Linear Model):   0.8171
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7384
 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):  0.032 Pa (0.00024 mm Hg)
  Log Koa (Koawin est  ): 9.272
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.38E-005 
       Octanol/air (Koa) model:  0.000459 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00337 
       Mackay model           :  0.00744 
       Octanol/air (Koa) model:  0.0354 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.0293 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  36.6893 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    3.772 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    3.498 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.568750 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.015 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.007 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.00541 (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: 5.77 (estimated)

 Volatilization from Water:
    Henry LC:  4.35E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:        204  hours   (8.501 days)
    Half-Life from Model Lake :       2352  hours   (98 days)

 Removal In Wastewater Treatment:
    Total removal:              90.88  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.11  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       0.629           6.53         1000       
   Water     13.2            208          1000       
   Soil      44.3            416          1000       
   Sediment  41.9            1.87e+003    0          
     Persistence Time: 454 hr




                    

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