ChemSpider 2D Image | UNII:GFO2D7A38Q | C10H18O2

UNII:GFO2D7A38Q

  • Molecular FormulaC10H18O2
  • Average mass170.249 Da
  • Monoisotopic mass170.130676 Da
  • ChemSpider ID6298

More details:

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

3,6-Dimethyl-4-octin-3,6-diol [German] [ACD/IUPAC Name]
3,6-DIMETHYL-4-OCTYN-3,6-DIOL
3,6-Dimethyl-4-octyne-3,6-diol [ACD/IUPAC Name]
3,6-Diméthyl-4-octyne-3,6-diol [French] [ACD/IUPAC Name]
3,6-Dimethyloct-4-yne-3,6-diol
4-OCTYN-3,6-DIOL, 3,6-DIMETHYL-
4-Octyne-3,6-diol, 3,6-dimethyl- [ACD/Index Name]
78-66-0 [RN]
MFCD00004480 [MDL number]
UNII:GFO2D7A38Q
More...

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

AI3-07312 [DBID]
BRN 1722390 [DBID]
GFO2D7A38Q [DBID]
NSC 1025 [DBID]
NSC1025 [DBID]
NSC406738 [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: 214.7±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 52.5±6.0 kJ/mol
Flash Point: 85.8±13.0 °C
Index of Refraction: 1.486
Molar Refractivity: 49.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.35
ACD/LogD (pH 5.5): 1.48
ACD/BCF (pH 5.5): 7.86
ACD/KOC (pH 5.5): 152.29
ACD/LogD (pH 7.4): 1.48
ACD/BCF (pH 7.4): 7.86
ACD/KOC (pH 7.4): 152.29
Polar Surface Area: 40 Å2
Polarizability: 19.6±0.5 10-24cm3
Surface Tension: 39.7±3.0 dyne/cm
Molar Volume: 172.0±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) =  1.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  254.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  66.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.92  (Modified Grain method)
    BP  (exp database):  135 deg C
    Subcooled liquid VP: 2.26 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):  1810
       log Kow used: 1.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  40097 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 :   7.87E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.139E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.79  (KowWin est)
  Log Kaw used:  -5.492  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.282
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2986
   Biowin2 (Non-Linear Model)     :   0.0544
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3987  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2952  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4413
   Biowin6 (MITI Non-Linear Model):   0.3419
 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):  301 Pa (2.26 mm Hg)
  Log Koa (Koawin est  ): 7.282
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.96E-009 
       Octanol/air (Koa) model:  4.7E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.6E-007 
       Mackay model           :  7.96E-007 
       Octanol/air (Koa) model:  0.000376 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.7466 E-12 cm3/molecule-sec
      Half-Life =     0.299 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.591 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): 5.78E-007 (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 = 0.680 (BCF = 4.781)
       log Kow used: 1.79 (estimated)

 Volatilization from Water:
    Henry LC:  7.87E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       9708  hours   (404.5 days)
    Half-Life from Model Lake :  1.06E+005  hours   (4417 days)

 Removal In Wastewater Treatment:
    Total removal:               2.10  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.00  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       0.289           7.18         1000       
   Water     32.5            900          1000       
   Soil      67.1            1.8e+003     1000       
   Sediment  0.101           8.1e+003     0          
     Persistence Time: 876 hr

Click to predict properties on the Chemicalize site


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