ChemSpider 2D Image | 2,5-Dimethyl-2,5-hexanediol | C8H18O2

2,5-Dimethyl-2,5-hexanediol

  • Molecular FormulaC8H18O2
  • Average mass146.227 Da
  • Monoisotopic mass146.130676 Da
  • ChemSpider ID7740

More details:

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

2,5-Dimethyl-2,5-hexanediol [ACD/IUPAC Name]
1,1,4,4-Tetramethyl-1,4-butanediol
110-03-2 [RN]
1361437 [Beilstein]
2,5-Dihydroxy-2,5-dimethylhexane
2,5-Dimethyl-2,5-hexandiol [German] [ACD/IUPAC Name]
2,5-Diméthyl-2,5-hexanediol [French] [ACD/IUPAC Name]
2,5-Hexanediol, 2,5-dimethyl- [ACD/Index Name]
203-731-5 [EINECS]
51916-46-2 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

3PNB2S8721 [DBID]
UNII-3PNB2S8721 [DBID]
143618_ALDRICH [DBID]
AGN-PC-0JK8CE [DBID]
AI3-20685 [DBID]
HSDB 5395 [DBID]
NCGC00090935-01 [DBID]
NSC 5595 [DBID]
NSC5595 [DBID]
PubChem Substance ID 24848597 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.9±0.1 g/cm3
Boiling Point: 215.1±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: 126.7±0.0 °C
Index of Refraction: 1.453
Molar Refractivity: 42.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.37
ACD/LogD (pH 5.5): 0.98
ACD/BCF (pH 5.5): 3.27
ACD/KOC (pH 5.5): 81.28
ACD/LogD (pH 7.4): 0.98
ACD/BCF (pH 7.4): 3.27
ACD/KOC (pH 7.4): 81.28
Polar Surface Area: 40 Å2
Polarizability: 16.7±0.5 10-24cm3
Surface Tension: 33.3±3.0 dyne/cm
Molar Volume: 155.7±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) =  1.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  203.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  19.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00433  (Modified Grain method)
    MP  (exp database):  92 deg C
    BP  (exp database):  214 deg C
    Subcooled liquid VP: 0.0192 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):  3929
       log Kow used: 1.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2674e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.16E-007  atm-m3/mole
   Group Method:   5.11E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.120E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.52  (KowWin est)
  Log Kaw used:  -4.534  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.054
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3101
   Biowin2 (Non-Linear Model)     :   0.0749
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4518  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3299  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5128
   Biowin6 (MITI Non-Linear Model):   0.5097
 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):  2.56 Pa (0.0192 mm Hg)
  Log Koa (Koawin est  ): 6.054
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.17E-006 
       Octanol/air (Koa) model:  2.78E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.23E-005 
       Mackay model           :  9.37E-005 
       Octanol/air (Koa) model:  2.22E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.0782 E-12 cm3/molecule-sec
      Half-Life =     0.965 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.586 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.8E-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 = 0.474 (BCF = 2.979)
       log Kow used: 1.52 (estimated)

 Volatilization from Water:
    Henry LC:  7.16E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      990.1  hours   (41.25 days)
    Half-Life from Model Lake :  1.09E+004  hours   (454.3 days)

 Removal In Wastewater Treatment:
    Total removal:               2.02  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.89  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.17            23.2         1000       
   Water     40              900          1000       
   Soil      58.7            1.8e+003     1000       
   Sediment  0.102           8.1e+003     0          
     Persistence Time: 713 hr

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