ChemSpider 2D Image | KM5495000 | C4H8O2

KM5495000

  • Molecular FormulaC4H8O2
  • Average mass88.105 Da
  • Monoisotopic mass88.052429 Da
  • ChemSpider ID12454

More details:






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

2-(Vinyloxy)ethanol [ACD/IUPAC Name]
2-(Vinyloxy)ethanol [German] [ACD/IUPAC Name]
2-(Vinyloxy)éthanol [French] [ACD/IUPAC Name]
212-124-4 [EINECS]
764-48-7 [RN]
Ethanol, 2-(ethenyloxy)- [ACD/Index Name]
Ethylene glycol vinyl ether
KM5495000
MFCD00192151 [MDL number]
Vinyloxyethanol
More...

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

34CNR2NAC8 [DBID]
410020_ALDRICH [DBID]
BRN 1739297 [DBID]
HSDB 7104 [DBID]
UNII:34CNR2NAC8 [DBID]
UNII-34CNR2NAC8 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 133.7±23.0 °C at 760 mmHg
Vapour Pressure: 3.6±0.5 mmHg at 25°C
Enthalpy of Vaporization: 43.3±6.0 kJ/mol
Flash Point: 50.0±16.9 °C
Index of Refraction: 1.418
Molar Refractivity: 23.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.27
ACD/LogD (pH 5.5): -0.23
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 17.84
ACD/LogD (pH 7.4): -0.23
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 17.84
Polar Surface Area: 29 Å2
Polarizability: 9.4±0.5 10-24cm3
Surface Tension: 28.8±3.0 dyne/cm
Molar Volume: 93.5±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) =  -0.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  136.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -45.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.16  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  141.6 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -0.55 (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:
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.78E-007  atm-m3/mole
   Group Method:   6.43E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.504E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.55  (KowWin est)
  Log Kaw used:  -4.944  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.394
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5170
   Biowin2 (Non-Linear Model)     :   0.3649
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1558  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8403  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7300
   Biowin6 (MITI Non-Linear Model):   0.8610
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5430
 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):  260 Pa (1.95 mm Hg)
  Log Koa (Koawin est  ): 4.394
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.15E-008 
       Octanol/air (Koa) model:  6.08E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.17E-007 
       Mackay model           :  9.23E-007 
       Octanol/air (Koa) model:  4.87E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.3587 E-12 cm3/molecule-sec
      Half-Life =     0.236 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.830 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.875000 E-17 cm3/molecule-sec
      Half-Life =     1.310 Days (at 7E11 mol/cm3)
      Half-Life =     31.433 Hrs
   Fraction sorbed to airborne particulates (phi): 6.7E-007 (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: -0.55 (estimated)

 Volatilization from Water:
    Henry LC:  6.43E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       8548  hours   (356.2 days)
    Half-Life from Model Lake : 9.333E+004  hours   (3889 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       0.464           4.8          1000       
   Water     45.2            360          1000       
   Soil      54.3            720          1000       
   Sediment  0.0828          3.24e+003    0          
     Persistence Time: 390 hr




                    

Click to predict properties on the Chemicalize site






Advertisement