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ChemSpider 2D Image | (2E)-2-Tridecenoic acid | C13H24O2

(2E)-2-Tridecenoic acid

  • Molecular FormulaC13H24O2
  • Average mass212.329 Da
  • Monoisotopic mass212.177628 Da
  • ChemSpider ID4445862
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-2-Tridecenoic acid [ACD/IUPAC Name]
(2E)-2-Tridecensäure [German] [ACD/IUPAC Name]
(2E)-Tridec-2-enoic acid
251-062-2 [EINECS]
2-Tridecenoic acid, (2E)- [ACD/Index Name]
32466-55-0 [RN]
Acide (2E)-2-tridécénoïque [French] [ACD/IUPAC Name]
(E)-tridec-2-enoic acid
[6969-16-0]
2-Tridecenoic acid [ACD/Index Name] [ACD/IUPAC Name]
More...

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

L5X07YC9IV [DBID]
LMFA01030044 [DBID]
UNII:L5X07YC9IV [DBID]
UNII-L5X07YC9IV [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 327.8±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 62.7±6.0 kJ/mol
Flash Point: 231.6±10.2 °C
Index of Refraction: 1.464
Molar Refractivity: 63.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 5.58
ACD/LogD (pH 5.5): 4.20
ACD/BCF (pH 5.5): 587.99
ACD/KOC (pH 5.5): 1994.25
ACD/LogD (pH 7.4): 2.40
ACD/BCF (pH 7.4): 9.45
ACD/KOC (pH 7.4): 32.05
Polar Surface Area: 37 Å2
Polarizability: 25.3±0.5 10-24cm3
Surface Tension: 33.9±3.0 dyne/cm
Molar Volume: 231.4±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) =  5.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  326.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  90.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000109  (Modified Grain method)
    Subcooled liquid VP: 0.000472 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):  2.94
       log Kow used: 5.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4362 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 :   5.80E-006  atm-m3/mole
   Group Method:   3.08E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.036E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.27  (KowWin est)
  Log Kaw used:  -3.625  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.895
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8276
   Biowin2 (Non-Linear Model)     :   0.9228
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3929  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1960  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7191
   Biowin6 (MITI Non-Linear Model):   0.8134
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7124
 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):  0.0629 Pa (0.000472 mm Hg)
  Log Koa (Koawin est  ): 8.895
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.77E-005 
       Octanol/air (Koa) model:  0.000193 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00172 
       Mackay model           :  0.0038 
       Octanol/air (Koa) model:  0.0152 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.6163 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  35.2763 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    3.935 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    3.638 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): 0.00276 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  546.9
      Log Koc:  2.738 

 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: 5.27 (estimated)

 Volatilization from Water:
    Henry LC:  3.08E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      278.5  hours   (11.6 days)
    Half-Life from Model Lake :       3160  hours   (131.7 days)

 Removal In Wastewater Treatment:
    Total removal:              84.60  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.86  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.818           6.77         1000       
   Water     19.2            208          1000       
   Soil      56              416          1000       
   Sediment  24              1.87e+003    0          
     Persistence Time: 360 hr




                    

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