ChemSpider 2D Image | 4,7-Dimethyl-5-decyne-4,7-diol | C12H22O2

4,7-Dimethyl-5-decyne-4,7-diol

  • Molecular FormulaC12H22O2
  • Average mass198.302 Da
  • Monoisotopic mass198.161987 Da
  • ChemSpider ID119747

More details:

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

4,7-Dimethyl-5-decin-4,7-diol [German] [ACD/IUPAC Name]
4,7-Dimethyl-5-decyne-4,7-diol [ACD/IUPAC Name]
4,7-Diméthyl-5-décyne-4,7-diol [French] [ACD/IUPAC Name]
4,7-dimethyldec-5-yne-4,7-diol
5-Decyne-4,7-diol, 4,7-dimethyl- [ACD/Index Name]
[126-87-4] [RN]
126-87-4 [RN]
4,7-DIMETHYL-5-DECYN-4,7-DIOL
5-Decyne-4,7-diol,4,7-dimethyl-
NSC 5625
More...

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

MFCD00021836 [DBID]
NSC5625 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Appearance:

      white to pale yellow solid OU Chemical Safety Data (No longer updated) More details

    • Stability:

      Stable. Incompatible with strong oxidizing agents. OU Chemical Safety Data (No longer updated) More details

    • Safety:

      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar B20559
      Do not breathe dust. Avoid contact with skin and eyes. OU Chemical Safety Data (No longer updated) More details
  • Gas Chromatography

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

Density: 1.0±0.1 g/cm3
Boiling Point: 228.7±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 54.1±6.0 kJ/mol
Flash Point: 88.4±13.0 °C
Index of Refraction: 1.484
Molar Refractivity: 58.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.42
ACD/LogD (pH 5.5): 2.26
ACD/BCF (pH 5.5): 30.81
ACD/KOC (pH 5.5): 404.79
ACD/LogD (pH 7.4): 2.26
ACD/BCF (pH 7.4): 30.81
ACD/KOC (pH 7.4): 404.79
Polar Surface Area: 40 Å2
Polarizability: 23.3±0.5 10-24cm3
Surface Tension: 38.7±3.0 dyne/cm
Molar Volume: 205.0±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) =  2.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  287.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  86.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.44E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000173 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):  190.9
       log Kow used: 2.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3938.4 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 :   1.39E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.069E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.77  (KowWin est)
  Log Kaw used:  -5.245  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.015
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2853
   Biowin2 (Non-Linear Model)     :   0.0372
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3367  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2547  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4567
   Biowin6 (MITI Non-Linear Model):   0.3531
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0467
 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):  0.0231 Pa (0.000173 mm Hg)
  Log Koa (Koawin est  ): 8.015
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00013 
       Octanol/air (Koa) model:  2.54E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00468 
       Mackay model           :  0.0103 
       Octanol/air (Koa) model:  0.00203 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.6768 E-12 cm3/molecule-sec
      Half-Life =     0.270 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.235 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.00749 (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 = 1.436 (BCF = 27.28)
       log Kow used: 2.77 (estimated)

 Volatilization from Water:
    Henry LC:  1.39E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5933  hours   (247.2 days)
    Half-Life from Model Lake : 6.484E+004  hours   (2702 days)

 Removal In Wastewater Treatment:
    Total removal:               4.16  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.04  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       0.229           6.47         1000       
   Water     19.5            900          1000       
   Soil      80              1.8e+003     1000       
   Sediment  0.27            8.1e+003     0          
     Persistence Time: 1.09e+003 hr

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