ChemSpider 2D Image | (E)-2-Decene-4,6,8-triyn-1-ol | C10H8O

(E)-2-Decene-4,6,8-triyn-1-ol

  • Molecular FormulaC10H8O
  • Average mass144.170 Da
  • Monoisotopic mass144.057510 Da
  • ChemSpider ID4895996

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-2-Decen-4,6,8-triin-1-ol [German] [ACD/IUPAC Name]
(2E)-2-Decene-4,6,8-triyn-1-ol [ACD/IUPAC Name]
(2E)-2-Décène-4,6,8-triyn-1-ol [French] [ACD/IUPAC Name]
(E)-2-Decene-4,6,8-triyn-1-ol
2-Decene-4,6,8-triyn-1-ol, (2E)- [ACD/Index Name]
2-Decene-4,6,8-triyn-1-ol, (E)-
(2E)-dec-2-en-4,6,8-triyn-1-ol
(e)-2-decen-4,6,8-triyn-1-ol
(Z)-2-Decene-4,6,8-triyn-1-ol
3930-17-4 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

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

Density: 1.1±0.1 g/cm3
Boiling Point: 282.7±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 60.5±6.0 kJ/mol
Flash Point: 131.9±20.9 °C
Index of Refraction: 1.567
Molar Refractivity: 44.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.42
ACD/LogD (pH 5.5): 3.07
ACD/BCF (pH 5.5): 127.09
ACD/KOC (pH 5.5): 1116.15
ACD/LogD (pH 7.4): 3.07
ACD/BCF (pH 7.4): 127.09
ACD/KOC (pH 7.4): 1116.15
Polar Surface Area: 20 Å2
Polarizability: 17.4±0.5 10-24cm3
Surface Tension: 56.1±3.0 dyne/cm
Molar Volume: 134.6±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) =  2.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  280.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  100.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.44E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000462 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):  1934
       log Kow used: 2.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2760.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.67E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.278E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.49  (KowWin est)
  Log Kaw used:  -4.719  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.209
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8376
   Biowin2 (Non-Linear Model)     :   0.8889
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0405  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7692  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5066
   Biowin6 (MITI Non-Linear Model):   0.4684
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7682
 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):  0.0616 Pa (0.000462 mm Hg)
  Log Koa (Koawin est  ): 7.209
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.87E-005 
       Octanol/air (Koa) model:  3.97E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00176 
       Mackay model           :  0.00388 
       Octanol/air (Koa) model:  0.000318 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 187.4300 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 197.3100 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.685 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.651 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): 0.00282 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  96.17
      Log Koc:  1.983 

 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 = 1.219 (BCF = 16.58)
       log Kow used: 2.49 (estimated)

 Volatilization from Water:
    Henry LC:  4.67E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1507  hours   (62.77 days)
    Half-Life from Model Lake : 1.654E+004  hours   (689 days)

 Removal In Wastewater Treatment:
    Total removal:               3.09  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.97  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.142           1.33         1000       
   Water     27.5            360          1000       
   Soil      72.1            720          1000       
   Sediment  0.189           3.24e+003    0          
     Persistence Time: 444 hr

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