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Search term: DFEHQWFIOMAGBM-UHFFFAOYSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | 16-Heptadecene-1,2,4-triol | C17H34O3

16-Heptadecene-1,2,4-triol

  • Molecular FormulaC17H34O3
  • Average mass286.450 Da
  • Monoisotopic mass286.250793 Da
  • ChemSpider ID139494

More details:

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

16-Heptadecen-1,2,4-triol [German] [ACD/IUPAC Name]
16-Heptadecene-1,2,4-triol [ACD/Index Name] [ACD/IUPAC Name]
16-Heptadécène-1,2,4-triol [French] [ACD/IUPAC Name]
16-Heptadecene-1,2,4-triol, (2R,4R)- [ACD/Index Name]
83797-45-9 [RN]
24607-08-7 [RN]
AVOCADENE
heptadec-16-ene-1,2,4-triol
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL480091/
rac-Avocadene

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

KBio3_002077 [DBID]
KBioGR_001811 [DBID]
SPBio_000935 [DBID]
Spectrum2_000718 [DBID]
Spectrum3_001039 [DBID]
Spectrum4_001176 [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: 436.8±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 80.0±6.0 kJ/mol
Flash Point: 194.2±17.8 °C
Index of Refraction: 1.484
Molar Refractivity: 85.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 0
ACD/LogP: 4.13
ACD/LogD (pH 5.5): 3.45
ACD/BCF (pH 5.5): 246.06
ACD/KOC (pH 5.5): 1791.10
ACD/LogD (pH 7.4): 3.45
ACD/BCF (pH 7.4): 246.06
ACD/KOC (pH 7.4): 1791.10
Polar Surface Area: 61 Å2
Polarizability: 33.7±0.5 10-24cm3
Surface Tension: 38.8±3.0 dyne/cm
Molar Volume: 297.5±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) =  4.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  407.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  141.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.25E-009  (Modified Grain method)
    Subcooled liquid VP: 1.88E-008 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):  2.478
       log Kow used: 4.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  42.484 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.50E-007  atm-m3/mole
   Group Method:   9.96E-014  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.901E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.42  (KowWin est)
  Log Kaw used:  -4.991  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.411
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0874
   Biowin2 (Non-Linear Model)     :   0.9084
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0460  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8228  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9030
   Biowin6 (MITI Non-Linear Model):   0.9392
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0200
 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):  2.51E-006 Pa (1.88E-008 mm Hg)
  Log Koa (Koawin est  ): 9.411
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.2 
       Octanol/air (Koa) model:  0.000632 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.977 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  0.0482 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.9784 E-12 cm3/molecule-sec
      Half-Life =     0.157 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.888 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.984 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  554
      Log Koc:  2.744 

 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 = 1.702 (BCF = 50.4)
       log Kow used: 4.42 (estimated)

 Volatilization from Water:
    Henry LC:  2.5E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3965  hours   (165.2 days)
    Half-Life from Model Lake :  4.34E+004  hours   (1808 days)

 Removal In Wastewater Treatment:
    Total removal:              51.76  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    51.27  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       0.247           3.24         1000       
   Water     21.1            360          1000       
   Soil      71.8            720          1000       
   Sediment  6.77            3.24e+003    0          
     Persistence Time: 532 hr

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