ChemSpider 2D Image | MFCD00016566 | C10H14O4

MFCD00016566

  • Molecular FormulaC10H14O4
  • Average mass198.216 Da
  • Monoisotopic mass198.089203 Da
  • ChemSpider ID60247

More details:

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

1,3-Bis(2-hydroxyethoxy)benzene
102-40-9 [RN]
2,2'-(1,3-Phenylenebis(oxy))bisethanol
2,2'-(m-phenylenedioxy)diethanol
2,2'-[1,3-Phenylenbis(oxy)]diethanol [German] [ACD/IUPAC Name]
2,2'-[1,3-Phenylenebis(oxy)]diethanol [ACD/IUPAC Name]
2,2'-[1,3-Phénylènebis(oxy)]diéthanol [French] [ACD/IUPAC Name]
2-[3-(2-hydroxyethoxy)phenoxy]ethan-1-ol
203-028-3 [EINECS]
Ethanol, 2,2'-(1,3-phenylenebis(oxy))bis-
More...

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

G4SGN7D66B [DBID]
NCIOpen2_000309 [DBID]
NSC 65613 [DBID]
NSC65613 [DBID]
UNII:G4SGN7D66B [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 378.0±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 66.0±3.0 kJ/mol
Flash Point: 182.4±22.3 °C
Index of Refraction: 1.540
Molar Refractivity: 51.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: -0.02
ACD/LogD (pH 5.5): 0.46
ACD/BCF (pH 5.5): 1.33
ACD/KOC (pH 5.5): 42.62
ACD/LogD (pH 7.4): 0.46
ACD/BCF (pH 7.4): 1.33
ACD/KOC (pH 7.4): 42.62
Polar Surface Area: 59 Å2
Polarizability: 20.6±0.5 10-24cm3
Surface Tension: 47.2±3.0 dyne/cm
Molar Volume: 165.5±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) =  0.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  343.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  102.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.63E-007  (Modified Grain method)
    Subcooled liquid VP: 3.81E-006 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):  1.336e+004
       log Kow used: 0.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  37441 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.44E-011  atm-m3/mole
   Group Method:   8.48E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.294E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.61  (KowWin est)
  Log Kaw used:  -8.741  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.351
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2345
   Biowin2 (Non-Linear Model)     :   0.9990
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9648  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9749  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0657
   Biowin6 (MITI Non-Linear Model):   0.9748
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1799
 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):  0.000508 Pa (3.81E-006 mm Hg)
  Log Koa (Koawin est  ): 9.351
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00591 
       Octanol/air (Koa) model:  0.000551 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.176 
       Mackay model           :  0.321 
       Octanol/air (Koa) model:  0.0422 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 222.3373 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.577 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.248 (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: 0.61 (estimated)

 Volatilization from Water:
    Henry LC:  4.44E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.857E+007  hours   (7.736E+005 days)
    Half-Life from Model Lake : 2.025E+008  hours   (8.439E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.00125         1.15         1000       
   Water     37              360          1000       
   Soil      62.9            720          1000       
   Sediment  0.0704          3.24e+003    0          
     Persistence Time: 589 hr

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