ChemSpider 2D Image | 3-(Dimethoxymethyl)heptane | C10H22O2

3-(Dimethoxymethyl)heptane

  • Molecular FormulaC10H22O2
  • Average mass174.281 Da
  • Monoisotopic mass174.161987 Da
  • ChemSpider ID77295

More details:






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

14250-95-4 [RN]
2-Ethylhexanal dimethyl acetal
3-(Dimethoxymethyl)heptan [German] [ACD/IUPAC Name]
3-(Dimethoxymethyl)heptane [ACD/IUPAC Name]
3-(Diméthoxyméthyl)heptane [French] [ACD/IUPAC Name]
Heptane, 3-(dimethoxymethyl)- [ACD/Index Name]
238-126-5 [EINECS]
2-ethyl-1,1-dimethoxyhexane
2-ETHYLHEXANALDIMETHYLACETAL
MFCD02683068 [MDL number]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 180.4±8.0 °C at 760 mmHg
Vapour Pressure: 1.2±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.0±3.0 kJ/mol
Flash Point: 37.8±18.0 °C
Index of Refraction: 1.414
Molar Refractivity: 51.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.09
ACD/LogD (pH 5.5): 3.17
ACD/BCF (pH 5.5): 151.55
ACD/KOC (pH 5.5): 1266.05
ACD/LogD (pH 7.4): 3.17
ACD/BCF (pH 7.4): 151.55
ACD/KOC (pH 7.4): 1266.05
Polar Surface Area: 18 Å2
Polarizability: 20.5±0.5 10-24cm3
Surface Tension: 25.2±3.0 dyne/cm
Molar Volume: 207.1±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) =  3.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  182.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -31.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.15  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  133.2
       log Kow used: 3.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  636.64 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.68E-004  atm-m3/mole
   Group Method:   5.23E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.980E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.10  (KowWin est)
  Log Kaw used:  -1.823  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.923
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0783
   Biowin2 (Non-Linear Model)     :   0.0112
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0950  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8459  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2945
   Biowin6 (MITI Non-Linear Model):   0.2453
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5422
 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):  140 Pa (1.05 mm Hg)
  Log Koa (Koawin est  ): 4.923
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.14E-008 
       Octanol/air (Koa) model:  2.06E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.74E-007 
       Mackay model           :  1.71E-006 
       Octanol/air (Koa) model:  1.64E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.4611 E-12 cm3/molecule-sec
      Half-Life =     0.550 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.595 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.24E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  15
      Log Koc:  1.176 

 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 = 1.684 (BCF = 48.28)
       log Kow used: 3.10 (estimated)

 Volatilization from Water:
    Henry LC:  0.000368 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      3.448  hours
    Half-Life from Model Lake :      148.3  hours   (6.179 days)

 Removal In Wastewater Treatment:
    Total removal:              19.72  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     6.01  percent
    Total to Air:               13.59  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.99            13.2         1000       
   Water     19.8            360          1000       
   Soil      77.8            720          1000       
   Sediment  0.4             3.24e+003    0          
     Persistence Time: 388 hr




                    

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