ChemSpider 2D Image | KN3850000 | C8H14O3

KN3850000

  • Molecular FormulaC8H14O3
  • Average mass158.195 Da
  • Monoisotopic mass158.094299 Da
  • ChemSpider ID12457

More details:

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

{2-[2-(Ethenyloxy)ethoxy]ethoxy}ethene
{2-[2-(Vinyloxy)ethoxy]ethoxy}ethen [German] [ACD/IUPAC Name]
{2-[2-(Vinyloxy)ethoxy]ethoxy}ethene [ACD/IUPAC Name]
{2-[2-(Vinyloxy)éthoxy]éthoxy}éthène [French] [ACD/IUPAC Name]
212-133-3 [EINECS]
764-99-8 [RN]
Bis[2-(vinyloxy)ethyl] ether
Di(ethylene glycol) divinyl ether
Diethylene glycol divinyl ether
Ethene, 1,1'-[oxybis(2,1-ethanediyloxy)]bis- [ACD/Index Name]
More...

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

ABM90Y2G95 [DBID]
139548_ALDRICH [DBID]
BRN 1752316 [DBID]
NSC 6117 [DBID]
NSC6117 [DBID]
UNII:ABM90Y2G95 [DBID]
UNII-ABM90Y2G95 [DBID]
ZINC01693284 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.9±0.1 g/cm3
Boiling Point: 195.4±25.0 °C at 760 mmHg
Vapour Pressure: 0.6±0.4 mmHg at 25°C
Enthalpy of Vaporization: 41.4±3.0 kJ/mol
Flash Point: 62.2±20.5 °C
Index of Refraction: 1.429
Molar Refractivity: 43.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 0.81
ACD/LogD (pH 5.5): 0.80
ACD/BCF (pH 5.5): 2.38
ACD/KOC (pH 5.5): 64.76
ACD/LogD (pH 7.4): 0.80
ACD/BCF (pH 7.4): 2.38
ACD/KOC (pH 7.4): 64.76
Polar Surface Area: 28 Å2
Polarizability: 17.4±0.5 10-24cm3
Surface Tension: 27.1±3.0 dyne/cm
Molar Volume: 169.9±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) =  0.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  184.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -17.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.569  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  198-199 deg C
    VP  (exp database):  2.30E-02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.458e+004
       log Kow used: 0.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.7363e+005 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 :   9.21E-006  atm-m3/mole
   Group Method:   1.58E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.657E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.23  (KowWin est)
  Log Kaw used:  -3.424  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.654
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3698
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8236  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5903  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4807
   Biowin6 (MITI Non-Linear Model):   0.3837
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2728
 Ready Biodegradability Prediction:   NO

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

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.07 Pa (0.023 mm Hg)
  Log Koa (Koawin est  ): 3.654
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.78E-007 
       Octanol/air (Koa) model:  1.11E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.53E-005 
       Mackay model           :  7.83E-005 
       Octanol/air (Koa) model:  8.85E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  96.4112 E-12 cm3/molecule-sec
      Half-Life =     0.111 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.331 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.750000 E-17 cm3/molecule-sec
      Half-Life =     0.655 Days (at 7E11 mol/cm3)
      Half-Life =     15.717 Hrs
   Fraction sorbed to airborne particulates (phi): 5.68E-005 (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: 0.23 (estimated)

 Volatilization from Water:
    Henry LC:  1.58E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       4662  hours   (194.3 days)
    Half-Life from Model Lake : 5.096E+004  hours   (2124 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.305           2.28         1000       
   Water     46.7            360          1000       
   Soil      52.9            720          1000       
   Sediment  0.0869          3.24e+003    0          
     Persistence Time: 353 hr

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