ChemSpider 2D Image | 2,2'-OXYDIPROPANOL DIMETHYL ETHER | C8H18O3

2,2'-OXYDIPROPANOL DIMETHYL ETHER

  • Molecular FormulaC8H18O3
  • Average mass162.227 Da
  • Monoisotopic mass162.125595 Da
  • ChemSpider ID11178335

More details:

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

111109-77-4 [RN]
189354-80-1 [RN]
1-Methoxy-2-[(1-methoxy-2-propanyl)oxy]propan [German] [ACD/IUPAC Name]
1-Methoxy-2-[(1-methoxy-2-propanyl)oxy]propane [ACD/IUPAC Name]
1-Méthoxy-2-[(1-méthoxy-2-propanyl)oxy]propane [French] [ACD/IUPAC Name]
1-Methoxy-2-[(1-methoxypropan-2-yl)oxy]propane
2,2'-OXYDIPROPANOL DIMETHYL ETHER
Propane, 2,2'-oxybis[1-methoxy- [ACD/Index Name]
1-Methoxy-2-((1-methoxypropan-2-yl)oxy)propane
1-Methoxy-2-((1-methoxypropan-2-yl)oxy)propane (mixture of isomers)
More...

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

5C48QQD0H3 [DBID]
UNII:5C48QQD0H3 [DBID]
520462_ALDRICH [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: 178.8±15.0 °C at 760 mmHg
Vapour Pressure: 1.3±0.3 mmHg at 25°C
Enthalpy of Vaporization: 39.8±3.0 kJ/mol
Flash Point: 58.7±15.9 °C
Index of Refraction: 1.405
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: -0.10
ACD/LogD (pH 5.5): 0.37
ACD/BCF (pH 5.5): 1.12
ACD/KOC (pH 5.5): 37.78
ACD/LogD (pH 7.4): 0.37
ACD/BCF (pH 7.4): 1.12
ACD/KOC (pH 7.4): 37.78
Polar Surface Area: 28 Å2
Polarizability: 17.5±0.5 10-24cm3
Surface Tension: 25.2±3.0 dyne/cm
Molar Volume: 180.4±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) =  0.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  162.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -37.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.91  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.336e+004
       log Kow used: 0.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.3617e+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 :   3.67E-007  atm-m3/mole
   Group Method:   1.25E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.862E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.35  (KowWin est)
  Log Kaw used:  -4.824  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.174
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3718
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8147  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5845  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2330
   Biowin6 (MITI Non-Linear Model):   0.1491
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5337
 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):  355 Pa (2.66 mm Hg)
  Log Koa (Koawin est  ): 5.174
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.46E-009 
       Octanol/air (Koa) model:  3.66E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.06E-007 
       Mackay model           :  6.77E-007 
       Octanol/air (Koa) model:  2.93E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.1210 E-12 cm3/molecule-sec
      Half-Life =     0.237 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.845 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.91E-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 = 0.500 (BCF = 3.162)
       log Kow used: 0.35 (estimated)

 Volatilization from Water:
    Henry LC:  1.25E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 5.966E+004  hours   (2486 days)
    Half-Life from Model Lake : 6.509E+005  hours   (2.712E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.21            5.69         1000       
   Water     40.3            360          1000       
   Soil      59.4            720          1000       
   Sediment  0.0753          3.24e+003    0          
     Persistence Time: 493 hr

Click to predict properties on the Chemicalize site


Advertisement