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{[2-(Hydroxymethoxy)ethoxy]methoxy}methanol

ChemSpider ID: 13316254
Molecular Formula: C₅H₁₂O₅
Average mass: 152.145798 Da
Monoisotopic mass: 152.068466 Da
Systematic name

{[2-(Hydroxymethoxy)ethoxy]methoxy}methanol
SMILES and InChIs

SMILES:

OCOCCOCOCO Copied

Std. InChI:

InChI=1S/C5H12O5/c6-3-8-1-2-9-5-10-4-7/h6-7H,1-5H2 Copied

Std. InChIKey:

HRRKXUJZAZHARN-UHFFFAOYSA-N Copied
Cite this record
CSID:13316254, http://www.chemspider.com/Chemical-Structure.13316254.html (accessed 23:01, May 23, 2012) Copied

ChemSpider Searches

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

ACD/LogP:	-0.956	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	-0.96	ACD/LogD (pH 7.4):	-0.96
ACD/BCF (pH 5.5):	1.00	ACD/BCF (pH 7.4):	1.00
ACD/KOC (pH 5.5):	7.19	ACD/KOC (pH 7.4):	7.19
#H bond acceptors:	5	#H bond donors:	2
#Freely Rotating Bonds:	9	Polar Surface Area:	68.15 Å²
Index of Refraction:	1.448	Molar Refractivity:	33.519 cm³
Molar Volume:	125.168 cm³	Polarizability:	13.288 10^-24cm³
Surface Tension:	44.640998840332 dyne/cm	Density:	1.216 g/cm³
Flash Point:	33.438 °C	Enthalpy of Vaporization:	43.028 kJ/mol
Boiling Point:	131.678 °C at 760 mmHg	Vapour Pressure:	4.05800008773804 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) =  -2.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  270.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  52.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000282  (Modified Grain method)
    Subcooled liquid VP: 0.000509 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):  1e+006
       log Kow used: -2.99 (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 :   1.05E-012  atm-m3/mole
   Group Method:   3.79E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.646E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.99  (KowWin est)
  Log Kaw used:  -10.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.377
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0495
   Biowin2 (Non-Linear Model)     :   0.0007
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1569  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8579  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8333
   Biowin6 (MITI Non-Linear Model):   0.8774
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4598
 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):  0.0679 Pa (0.000509 mm Hg)
  Log Koa (Koawin est  ): 7.377
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.42E-005 
       Octanol/air (Koa) model:  5.85E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00159 
       Mackay model           :  0.00352 
       Octanol/air (Koa) model:  0.000468 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.5958 E-12 cm3/molecule-sec
      Half-Life =     0.186 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.228 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00256 (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: -2.99 (estimated)

 Volatilization from Water:
    Henry LC:  1.05E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.878E+008  hours   (2.866E+007 days)
    Half-Life from Model Lake : 7.503E+009  hours   (3.126E+008 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       2.48e-005       4.46         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr