2D

3D

Save

Zoom
- 0 of 1 defined stereocentres

1-Methoxy-1,2-ethanediol

ChemSpider ID: 14646170
Molecular Formula: C₃H₈O₃
Average mass: 92.093803 Da
Monoisotopic mass: 92.04734 Da
Systematic name

1-Methoxy-1,2-ethanediol
SMILES and InChIs

SMILES:

OCC(O)OC Copied

Std. InChI:

InChI=1S/C3H8O3/c1-6-3(5)2-4/h3-5H,2H2,1H3 Copied

Std. InChIKey:

CSCSROFYRUZJJH-UHFFFAOYSA-N Copied
Cite this record
CSID:14646170, http://www.chemspider.com/Chemical-Structure.14646170.html (accessed 03:57, May 24, 2012) Copied

ChemSpider Searches

Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.

ACD/LogP:	-1.272	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	-1.27	ACD/LogD (pH 7.4):	-1.27
ACD/BCF (pH 5.5):	1.00	ACD/BCF (pH 7.4):	1.00
ACD/KOC (pH 5.5):	4.84	ACD/KOC (pH 7.4):	4.84
#H bond acceptors:	3	#H bond donors:	2
#Freely Rotating Bonds:	4	Polar Surface Area:	49.69 Å²
Index of Refraction:	1.432	Molar Refractivity:	20.721 cm³
Molar Volume:	79.807 cm³	Polarizability:	8.215 10^-24cm³
Surface Tension:	41.0610008239746 dyne/cm	Density:	1.154 g/cm³
Flash Point:	27.495 °C	Enthalpy of Vaporization:	41.943 kJ/mol
Boiling Point:	121.851 °C at 760 mmHg	Vapour Pressure:	6.84899997711182 mmHg at 25°C

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™, for more information see their website.

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -1.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  177.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -15.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.208  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -1.81 (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 :   1.53E-009  atm-m3/mole
   Group Method:   4.55E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.521E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.81  (KowWin est)
  Log Kaw used:  -7.204  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.394
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6738
   Biowin2 (Non-Linear Model)     :   0.6241
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3069  (days-weeks  )
   Biowin4 (Primary Survey Model) :   3.9640  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7611
   Biowin6 (MITI Non-Linear Model):   0.8926
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6249
 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):  24.5 Pa (0.184 mm Hg)
  Log Koa (Koawin est  ): 5.394
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.22E-007 
       Octanol/air (Koa) model:  6.08E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.42E-006 
       Mackay model           :  9.78E-006 
       Octanol/air (Koa) model:  4.87E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.0758 E-12 cm3/molecule-sec
      Half-Life =     0.191 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.289 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.1E-006 (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: -1.81 (estimated)

 Volatilization from Water:
    Henry LC:  1.53E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.672E+005  hours   (1.53E+004 days)
    Half-Life from Model Lake : 4.006E+006  hours   (1.669E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       0.0508          4.58         1000       
   Water     35              208          1000       
   Soil      64.9            416          1000       
   Sediment  0.0605          1.87e+003    0          
     Persistence Time: 373 hr