ChemSpider 2D Image | 1,1,1-Trimethoxypentane | C8H18O3

1,1,1-Trimethoxypentane

  • Molecular FormulaC8H18O3
  • Average mass162.227 Da
  • Monoisotopic mass162.125595 Da
  • ChemSpider ID75577

More details:

Featured data source
The Merck Index Online

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

1,1,1-Trimethoxypentan [German] [ACD/IUPAC Name]
1,1,1-Trimethoxypentane [ACD/IUPAC Name]
1,1,1-Triméthoxypentane [French] [ACD/IUPAC Name]
13820-09-2 [RN]
237-496-5 [EINECS]
MFCD00008481 [MDL number]
Pentane, 1,1,1-trimethoxy- [ACD/Index Name]
Trimethyl orthovalerate
[13820-09-2] [RN]
237-496-5MFCD00008481
More...

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

W0X9MOM6VZ [DBID]
254517_ALDRICH [DBID]
75607_FLUKA [DBID]
UNII:W0X9MOM6VZ [DBID]
UNII-W0X9MOM6VZ [DBID]
ZINC02567998 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 165.0±0.0 °C at 760 mmHg
Vapour Pressure: 2.5±0.3 mmHg at 25°C
Enthalpy of Vaporization: 38.5±3.0 kJ/mol
Flash Point: 41.7±0.0 °C
Index of Refraction: 1.408
Molar Refractivity: 44.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.49
ACD/LogD (pH 5.5): 1.89
ACD/BCF (pH 5.5): 16.08
ACD/KOC (pH 5.5): 254.16
ACD/LogD (pH 7.4): 1.89
ACD/BCF (pH 7.4): 16.08
ACD/KOC (pH 7.4): 254.16
Polar Surface Area: 28 Å2
Polarizability: 17.6±0.5 10-24cm3
Surface Tension: 25.7±3.0 dyne/cm
Molar Volume: 179.7±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) =  2.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  167.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -20.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.39  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  398.7
       log Kow used: 2.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1255 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.84E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.280E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.60  (KowWin est)
  Log Kaw used:  -4.124  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.724
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4473
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9009  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7001  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4514
   Biowin6 (MITI Non-Linear Model):   0.3287
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8279
 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):  291 Pa (2.18 mm Hg)
  Log Koa (Koawin est  ): 6.724
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.03E-008 
       Octanol/air (Koa) model:  1.3E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.73E-007 
       Mackay model           :  8.26E-007 
       Octanol/air (Koa) model:  0.000104 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.2388 E-12 cm3/molecule-sec
      Half-Life =     1.158 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.893 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.99E-007 (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 = 1.306 (BCF = 20.22)
       log Kow used: 2.60 (estimated)

 Volatilization from Water:
    Henry LC:  1.84E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      406.6  hours   (16.94 days)
    Half-Life from Model Lake :       4542  hours   (189.3 days)

 Removal In Wastewater Treatment:
    Total removal:               3.51  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.31  percent
    Total to Air:                0.10  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.98            27.8         1000       
   Water     26.2            360          1000       
   Soil      71.7            720          1000       
   Sediment  0.215           3.24e+003    0          
     Persistence Time: 466 hr

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