ChemSpider 2D Image | 7-(5,5-Dimethyl-1,3-dioxan-2-yl)-2,6-dimethyl-2-heptanol | C15H30O3

7-(5,5-Dimethyl-1,3-dioxan-2-yl)-2,6-dimethyl-2-heptanol

  • Molecular FormulaC15H30O3
  • Average mass258.397 Da
  • Monoisotopic mass258.219482 Da
  • ChemSpider ID209885

More details:






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

1,3-Dioxane-2-hexanol, α,α,ε,5,5-pentamethyl- [ACD/Index Name]
7-(5,5-Dimethyl-1,3-dioxan-2-yl)-2,6-dimethyl-2-heptanol [ACD/IUPAC Name]
7-(5,5-Dimethyl-1,3-dioxan-2-yl)-2,6-dimethyl-2-heptanol [German] [ACD/IUPAC Name]
7-(5,5-Diméthyl-1,3-dioxan-2-yl)-2,6-diméthyl-2-heptanol [French] [ACD/IUPAC Name]
418797-22-5 [RN]
7-(5,5-dimethyl-1,3-dioxan-2-yl)-2,6-dimethylheptan-2-ol
AC1L64QZ
AG-J-68979
AGN-PC-0JOFAA
c15h30o3
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC46313 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 333.4±17.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 66.8±6.0 kJ/mol
Flash Point: 165.1±4.7 °C
Index of Refraction: 1.446
Molar Refractivity: 74.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.78
ACD/LogD (pH 5.5): 3.20
ACD/BCF (pH 5.5): 158.59
ACD/KOC (pH 5.5): 1307.85
ACD/LogD (pH 7.4): 3.20
ACD/BCF (pH 7.4): 158.59
ACD/KOC (pH 7.4): 1307.85
Polar Surface Area: 39 Å2
Polarizability: 29.4±0.5 10-24cm3
Surface Tension: 32.6±3.0 dyne/cm
Molar Volume: 278.0±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) =  3.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  314.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  84.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.41E-005  (Modified Grain method)
    Subcooled liquid VP: 5.26E-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):  42.95
       log Kow used: 3.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  274.49 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.44E-008  atm-m3/mole
   Group Method:   4.55E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.116E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.75  (KowWin est)
  Log Kaw used:  -6.001  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.751
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4381
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1866  (months      )
   Biowin4 (Primary Survey Model) :   3.1486  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2825
   Biowin6 (MITI Non-Linear Model):   0.0918
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0072
 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):  0.00701 Pa (5.26E-005 mm Hg)
  Log Koa (Koawin est  ): 9.751
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000428 
       Octanol/air (Koa) model:  0.00138 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0152 
       Mackay model           :  0.0331 
       Octanol/air (Koa) model:  0.0997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.9642 E-12 cm3/molecule-sec
      Half-Life =     0.297 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.569 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0242 (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 = 2.189 (BCF = 154.5)
       log Kow used: 3.75 (estimated)

 Volatilization from Water:
    Henry LC:  2.44E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.857E+004  hours   (1607 days)
    Half-Life from Model Lake : 4.209E+005  hours   (1.754E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              20.08  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.84  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       0.0713          7.14         1000       
   Water     10.7            1.44e+003    1000       
   Soil      87.4            2.88e+003    1000       
   Sediment  1.74            1.3e+004     0          
     Persistence Time: 2.24e+003 hr




                    

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