ChemSpider 2D Image | 1,1,5,5-Tetramethoxy-2-methylpentane | C10H22O4

1,1,5,5-Tetramethoxy-2-methylpentane

  • Molecular FormulaC10H22O4
  • Average mass206.279 Da
  • Monoisotopic mass206.151810 Da
  • ChemSpider ID2285530

More details:

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

1,1,5,5-Tetramethoxy-2-methylpentan [German] [ACD/IUPAC Name]
1,1,5,5-Tetramethoxy-2-methylpentane [ACD/IUPAC Name]
1,1,5,5-Tétraméthoxy-2-méthylpentane [French] [ACD/IUPAC Name]
272-516-6 [EINECS]
68860-50-4 [RN]
Pentane, 1,1,5,5-tetramethoxy-2-methyl- [ACD/Index Name]
4-(dimethoxymethyl)-1,1-dimethoxypentane
Pentane,1,1,5,5-tetramethoxy-2-methyl-

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.9±0.1 g/cm3
Boiling Point: 235.2±40.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.3±3.0 kJ/mol
Flash Point: 62.2±42.2 °C
Index of Refraction: 1.416
Molar Refractivity: 55.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 0.29
ACD/LogD (pH 5.5): 0.99
ACD/BCF (pH 5.5): 3.34
ACD/KOC (pH 5.5): 82.42
ACD/LogD (pH 7.4): 0.99
ACD/BCF (pH 7.4): 3.34
ACD/KOC (pH 7.4): 82.42
Polar Surface Area: 37 Å2
Polarizability: 21.9±0.5 10-24cm3
Surface Tension: 26.8±3.0 dyne/cm
Molar Volume: 220.2±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) =  1.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  212.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -8.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.284  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5545
       log Kow used: 1.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  80346 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.86E-008  atm-m3/mole
   Group Method:   3.38E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.390E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.01  (KowWin est)
  Log Kaw used:  -5.932  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.942
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.7401
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7086  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5112  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0532
   Biowin6 (MITI Non-Linear Model):   0.0391
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0364
 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):  35.2 Pa (0.264 mm Hg)
  Log Koa (Koawin est  ): 6.942
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.52E-008 
       Octanol/air (Koa) model:  2.15E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.08E-006 
       Mackay model           :  6.82E-006 
       Octanol/air (Koa) model:  0.000172 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.7138 E-12 cm3/molecule-sec
      Half-Life =     0.400 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.805 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.95E-006 (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 = 0.080 (BCF = 1.202)
       log Kow used: 1.01 (estimated)

 Volatilization from Water:
    Henry LC:  2.86E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.94E+004  hours   (1225 days)
    Half-Life from Model Lake : 3.209E+005  hours   (1.337E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       0.247           9.61         1000       
   Water     43.4            900          1000       
   Soil      56.2            1.8e+003     1000       
   Sediment  0.0919          8.1e+003     0          
     Persistence Time: 841 hr

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