ChemSpider 2D Image | 3,8-Dimethyl-4,6-decadiyne-3,8-diol | C12H18O2

3,8-Dimethyl-4,6-decadiyne-3,8-diol

  • Molecular FormulaC12H18O2
  • Average mass194.270 Da
  • Monoisotopic mass194.130676 Da
  • ChemSpider ID122392

More details:






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

3,8-Dimethyl-4,6-decadiin-3,8-diol [German] [ACD/IUPAC Name]
3,8-Dimethyl-4,6-decadiyne-3,8-diol [ACD/IUPAC Name]
3,8-Diméthyl-4,6-décadiyne-3,8-diol [French] [ACD/IUPAC Name]
3,8-dimethyldeca-4,6-diyne-3,8-diol
4,6-Decadiyne-3,8-diol, 3,8-dimethyl- [ACD/Index Name]
6626-33-1 [RN]

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

EU-0000146 [DBID]
MFCD00021821 [DBID]
NSC59849 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 317.8±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 64.8±6.0 kJ/mol
Flash Point: 146.6±18.3 °C
Index of Refraction: 1.514
Molar Refractivity: 56.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.11
ACD/LogD (pH 5.5): 2.72
ACD/BCF (pH 5.5): 69.05
ACD/KOC (pH 5.5): 721.23
ACD/LogD (pH 7.4): 2.72
ACD/BCF (pH 7.4): 69.05
ACD/KOC (pH 7.4): 721.21
Polar Surface Area: 40 Å2
Polarizability: 22.5±0.5 10-24cm3
Surface Tension: 45.6±3.0 dyne/cm
Molar Volume: 188.3±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) =  2.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  298.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  106.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.34E-005  (Modified Grain method)
    Subcooled liquid VP: 8.38E-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):  286.3
       log Kow used: 2.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8972.9 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Propargyl Alc-hindered

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.25E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.196E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.59  (KowWin est)
  Log Kaw used:  -5.593  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.183
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2872
   Biowin2 (Non-Linear Model)     :   0.0393
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3456  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2606  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3699
   Biowin6 (MITI Non-Linear Model):   0.2062
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0987
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0112 Pa (8.38E-005 mm Hg)
  Log Koa (Koawin est  ): 8.183
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000268 
       Octanol/air (Koa) model:  3.74E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0096 
       Mackay model           :  0.021 
       Octanol/air (Koa) model:  0.00298 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  78.9466 E-12 cm3/molecule-sec
      Half-Life =     0.135 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.626 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.006000 E-17 cm3/molecule-sec
      Half-Life =   191.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.0153 (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 = 1.296 (BCF = 19.75)
       log Kow used: 2.59 (estimated)

 Volatilization from Water:
    Henry LC:  6.25E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.306E+004  hours   (544.1 days)
    Half-Life from Model Lake : 1.426E+005  hours   (5941 days)

 Removal In Wastewater Treatment:
    Total removal:               3.38  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.27  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       0.12            3.25         1000       
   Water     20.7            900          1000       
   Soil      79              1.8e+003     1000       
   Sediment  0.2             8.1e+003     0          
     Persistence Time: 1.07e+003 hr




                    

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