ChemSpider 2D Image | 2,5-Dimethyl-3-hexyne-2,5-diol | C8H14O2

2,5-Dimethyl-3-hexyne-2,5-diol

  • Molecular FormulaC8H14O2
  • Average mass142.196 Da
  • Monoisotopic mass142.099380 Da
  • ChemSpider ID8545

More details:






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

142-30-3 [RN]
2,5-Dimethyl-3-hexin-2,5-diol [German] [ACD/IUPAC Name]
2,5-Dimethyl-3-hexyne-2,5-diol [ACD/IUPAC Name]
2,5-Diméthyl-3-hexyne-2,5-diol [French] [ACD/IUPAC Name]
2,5-Dimethylhex-3-yne-2,5-diol [ACD/IUPAC Name]
2,5-Dimethylhexyne-2,5-diol
205-533-4 [EINECS]
3-Hexyne-2,5-diol, 2,5-dimethyl- [ACD/Index Name]
QX1&1&1UU1XQ1&1 [WLN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

222623_ALDRICH [DBID]
AI3-14500 [DBID]
AIDS017555 [DBID]
AIDS-017555 [DBID]
D 43 [DBID]
HSDB 5639 [DBID]
NSC 117261 [DBID]
NSC117261 [DBID]
NSC8340 [DBID]
ZERO/001274 [DBID]
More...

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

Density: 1.0±0.1 g/cm3
Boiling Point: 205.0±8.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.9 mmHg at 25°C
Enthalpy of Vaporization: 51.3±6.0 kJ/mol
Flash Point: 86.0±13.0 °C
Index of Refraction: 1.489
Molar Refractivity: 40.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.29
ACD/LogD (pH 5.5): 0.73
ACD/BCF (pH 5.5): 2.12
ACD/KOC (pH 5.5): 59.66
ACD/LogD (pH 7.4): 0.73
ACD/BCF (pH 7.4): 2.12
ACD/KOC (pH 7.4): 59.66
Polar Surface Area: 40 Å2
Polarizability: 15.9±0.5 10-24cm3
Surface Tension: 41.2±3.0 dyne/cm
Molar Volume: 139.0±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) =  0.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  218.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  45.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00707  (Modified Grain method)
    MP  (exp database):  95 deg C
    BP  (exp database):  205 deg C
    Subcooled liquid VP: 0.0337 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):  1.669e+004
       log Kow used: 0.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.9715e+005 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 :   4.47E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.926E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.81  (KowWin est)
  Log Kaw used:  -5.738  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.548
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3120
   Biowin2 (Non-Linear Model)     :   0.0789
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4607  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3357  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4260
   Biowin6 (MITI Non-Linear Model):   0.3310
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1507
 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):  4.49 Pa (0.0337 mm Hg)
  Log Koa (Koawin est  ): 6.548
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.68E-007 
       Octanol/air (Koa) model:  8.67E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.41E-005 
       Mackay model           :  5.34E-005 
       Octanol/air (Koa) model:  6.94E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.3472 E-12 cm3/molecule-sec
      Half-Life =     0.364 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.374 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): 3.88E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1
      Log Koc:  0.000 

 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: 0.81 (estimated)

 Volatilization from Water:
    Henry LC:  4.47E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.562E+004  hours   (650.8 days)
    Half-Life from Model Lake : 1.705E+005  hours   (7104 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.323           8.74         1000       
   Water     46.5            900          1000       
   Soil      53.1            1.8e+003     1000       
   Sediment  0.0949          8.1e+003     0          
     Persistence Time: 760 hr




                    

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