ChemSpider 2D Image | 2-(Methoxymethyl)-2-methyl-1,3-propanediol | C6H14O3

2-(Methoxymethyl)-2-methyl-1,3-propanediol

  • Molecular FormulaC6H14O3
  • Average mass134.174 Da
  • Monoisotopic mass134.094299 Da
  • ChemSpider ID80205

More details:






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

1,3-Propanediol, 2-(methoxymethyl)-2-methyl- [ACD/Index Name]
2-(Methoxymethyl)-2-methyl-1,3-propandiol [German] [ACD/IUPAC Name]
2-(Methoxymethyl)-2-methyl-1,3-propanediol [ACD/IUPAC Name]
2-(Méthoxyméthyl)-2-méthyl-1,3-propanediol [French] [ACD/IUPAC Name]
2-(Methoxymethyl)-2-methylpropane-1,3-diol
21398-89-0 [RN]
244-368-2 [EINECS]
2-(METHOXYMETHYL)-2-METHYLPROPANE-1 3-DIOL
21908-17-8 [RN]
https://mcule.com/MCULE-6360474797
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 246.5±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 56.2±6.0 kJ/mol
Flash Point: 102.9±21.8 °C
Index of Refraction: 1.449
Molar Refractivity: 34.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -0.40
ACD/LogD (pH 5.5): -0.41
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 14.17
ACD/LogD (pH 7.4): -0.41
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 14.17
Polar Surface Area: 50 Å2
Polarizability: 13.7±0.5 10-24cm3
Surface Tension: 37.4±3.0 dyne/cm
Molar Volume: 129.0±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) =  -0.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  234.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  26.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00499  (Modified Grain method)
    Subcooled liquid VP: 0.00519 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):  2.896e+005
       log Kow used: -0.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.58E-009  atm-m3/mole
   Group Method:   3.01E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.042E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.60  (KowWin est)
  Log Kaw used:  -6.835  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.235
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4698
   Biowin2 (Non-Linear Model)     :   0.1402
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0018  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7499  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8534
   Biowin6 (MITI Non-Linear Model):   0.9072
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4290
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.692 Pa (0.00519 mm Hg)
  Log Koa (Koawin est  ): 6.235
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.34E-006 
       Octanol/air (Koa) model:  4.22E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000157 
       Mackay model           :  0.000347 
       Octanol/air (Koa) model:  3.37E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.3264 E-12 cm3/molecule-sec
      Half-Life =     0.655 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.862 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000252 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1
      Log Koc:  0.000 

 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: -0.60 (estimated)

 Volatilization from Water:
    Henry LC:  3.58E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.894E+005  hours   (7893 days)
    Half-Life from Model Lake : 2.067E+006  hours   (8.611E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  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       0.0808          15.7         1000       
   Water     39.2            360          1000       
   Soil      60.6            720          1000       
   Sediment  0.0719          3.24e+003    0          
     Persistence Time: 563 hr




                    

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