ChemSpider 2D Image | 3IGF6441ID | C16H26O2

3IGF6441ID

  • Molecular FormulaC16H26O2
  • Average mass250.376 Da
  • Monoisotopic mass250.193283 Da
  • ChemSpider ID4471853
  • Double-bond stereo - Double-bond stereo


More details:






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

(7Z,10Z,13Z)-7,10,13-Hexadecatrienoic acid [ACD/IUPAC Name]
(7Z,10Z,13Z)-7,10,13-Hexadecatriensäure [German] [ACD/IUPAC Name]
(7Z,10Z,13Z)-Hexadeca-7,10,13-trienoic acid
3IGF6441ID
7,10,13-Hexadecatrienoic acid, (7Z,10Z,13Z)- [ACD/Index Name]
7561-64-0 [RN]
Acide (7Z,10Z,13Z)-7,10,13-hexadécatriénoïque [French] [ACD/IUPAC Name]
roughanic acid
(7Z,10Z,13Z)-hexadecatrienoic acid
(Z,Z,Z)-7,10,13-Hexadecatrienoic acid
More...

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

LMFA01030276 [DBID]
  • Miscellaneous

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

Density: 0.9±0.1 g/cm3
Boiling Point: 349.8±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 65.3±6.0 kJ/mol
Flash Point: 246.8±17.2 °C
Index of Refraction: 1.493
Molar Refractivity: 77.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 5.44
ACD/LogD (pH 5.5): 4.34
ACD/BCF (pH 5.5): 751.82
ACD/KOC (pH 5.5): 2347.35
ACD/LogD (pH 7.4): 2.55
ACD/BCF (pH 7.4): 12.03
ACD/KOC (pH 7.4): 37.55
Polar Surface Area: 37 Å2
Polarizability: 30.9±0.5 10-24cm3
Surface Tension: 35.0±3.0 dyne/cm
Molar Volume: 268.1±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) =  6.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  369.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  115.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.76E-006  (Modified Grain method)
    Subcooled liquid VP: 4.51E-005 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):  0.2355
       log Kow used: 6.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0558 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 :   1.97E-005  atm-m3/mole
   Group Method:   6.74E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.058E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.32  (KowWin est)
  Log Kaw used:  -3.094  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.414
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8095
   Biowin2 (Non-Linear Model)     :   0.8744
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3088  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1411  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5813
   Biowin6 (MITI Non-Linear Model):   0.5146
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3923
 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):  0.00601 Pa (4.51E-005 mm Hg)
  Log Koa (Koawin est  ): 9.414
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000499 
       Octanol/air (Koa) model:  0.000637 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0177 
       Mackay model           :  0.0384 
       Octanol/air (Koa) model:  0.0485 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 178.9389 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 201.7389 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.717 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.636 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    39.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    60.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     0.705 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     0.458 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.028 (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: 6.32 (estimated)

 Volatilization from Water:
    Henry LC:  6.74E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1376  hours   (57.34 days)
    Half-Life from Model Lake : 1.515E+004  hours   (631 days)

 Removal In Wastewater Treatment:
    Total removal:              93.13  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.35  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       0.0397          0.473        1000       
   Water     8.54            208          1000       
   Soil      35.4            416          1000       
   Sediment  56              1.87e+003    0          
     Persistence Time: 567 hr




                    

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