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ChemSpider 2D Image | (8E)-10-Hydroxy-8-decene-2,4,6-triynoic acid | C10H6O3

(8E)-10-Hydroxy-8-decene-2,4,6-triynoic acid

  • Molecular FormulaC10H6O3
  • Average mass174.153 Da
  • Monoisotopic mass174.031693 Da
  • ChemSpider ID20153677

  • Double-bond stereo - Double-bond stereo

More details:

Date of deprecation: 12:57, Oct 22, 2013
Reason for deprecation: Deprecate record: there are no supporting data sources.

If you believe this record was deprecated in error, please use the Comment on this record button to contact the ChemSpider team.

Common reasons for deprecation are:
  • Chemically impossible structures (eg. incorrect valence atoms)
  • Lack of any linking data sources
  • Poor depiction of a structure that is already in ChemSpider

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

(8E)-10-Hydroxy-8-decen-2,4,6-triinsäure [German] [ACD/IUPAC Name]
(8E)-10-Hydroxy-8-decene-2,4,6-triynoic acid [ACD/IUPAC Name]
8-Decene-2,4,6-triynoic acid, 10-hydroxy-, (8E)- [ACD/Index Name]
8-Decene-2,4,6-triynoic acid, 10-hydroxy-, (E)-
Acide (8E)-10-hydroxy-8-décène-2,4,6-triynoïque [French] [ACD/IUPAC Name]
1448012-67-6 [RN]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.0 g/cm3
Boiling Point: 395.4±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.0 mmHg at 25°C
Enthalpy of Vaporization: 74.6±0.0 kJ/mol
Flash Point: 207.1±0.0 °C
Index of Refraction: 1.622
Molar Refractivity: 45.5±0.0 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.91
ACD/LogD (pH 5.5): 0.44
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.07
ACD/LogD (pH 7.4): 0.16
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 58 Å2
Polarizability: 18.1±0.0 10-24cm3
Surface Tension: 83.0±0.0 dyne/cm
Molar Volume: 129.3±0.0 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) =  1.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  361.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  147.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.38E-007  (Modified Grain method)
    Subcooled liquid VP: 2.45E-006 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):  3.994e+004
       log Kow used: 1.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0595e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Alcohols-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.41E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.918E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.26  (KowWin est)
  Log Kaw used:  -9.744  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.004
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8961
   Biowin2 (Non-Linear Model)     :   0.9086
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3389  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1115  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5981
   Biowin6 (MITI Non-Linear Model):   0.5308
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0346
 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):  0.000327 Pa (2.45E-006 mm Hg)
  Log Koa (Koawin est  ): 11.004
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00918 
       Octanol/air (Koa) model:  0.0248 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.249 
       Mackay model           :  0.424 
       Octanol/air (Koa) model:  0.665 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 164.9990 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 174.8790 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.778 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.734 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.577750 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     1.146500 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.984 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    23.990 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.336 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 1.26 (estimated)

 Volatilization from Water:
    Henry LC:  4.41E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.752E+008  hours   (7.3E+006 days)
    Half-Life from Model Lake : 1.911E+009  hours   (7.964E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       0.000205        1.51         1000       
   Water     29.2            208          1000       
   Soil      70.7            416          1000       
   Sediment  0.0588          1.87e+003    0          
     Persistence Time: 409 hr

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