ChemSpider 2D Image | GV5170000 | C12H20O2

GV5170000

  • Molecular FormulaC12H20O2
  • Average mass196.286 Da
  • Monoisotopic mass196.146332 Da
  • ChemSpider ID2680219

More details:

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

1,4-Bis[(vinyloxy)methyl]cyclohexan [German] [ACD/IUPAC Name]
1,4-Bis[(vinyloxy)methyl]cyclohexane [ACD/IUPAC Name]
1,4-Bis[(vinyloxy)méthyl]cyclohexane [French] [ACD/IUPAC Name]
1,4-CYCLOHEXANEDIMETHANOL DIVINYL ETHER
130668-21-2 [RN]
17351-75-6 [RN]
413-370-7 [EINECS]
Cyclohexane, 1,4-bis[(ethenyloxy)methyl]- [ACD/Index Name]
Cyclohexanedimethanol divinyl ether
GV5170000
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

406171_ALDRICH [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 256.0±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.4±3.0 kJ/mol
Flash Point: 85.6±19.4 °C
Index of Refraction: 1.451
Molar Refractivity: 58.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.81
ACD/LogD (pH 5.5): 2.94
ACD/BCF (pH 5.5): 100.83
ACD/KOC (pH 5.5): 945.76
ACD/LogD (pH 7.4): 2.94
ACD/BCF (pH 7.4): 100.83
ACD/KOC (pH 7.4): 945.76
Polar Surface Area: 18 Å2
Polarizability: 23.2±0.5 10-24cm3
Surface Tension: 29.1±3.0 dyne/cm
Molar Volume: 217.5±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) =  3.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  244.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  12.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0578  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  86.36
       log Kow used: 3.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  891.1 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 :   1.43E-003  atm-m3/mole
   Group Method:   9.74E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.729E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.19  (KowWin est)
  Log Kaw used:  -1.233  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.423
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0406
   Biowin2 (Non-Linear Model)     :   0.0013
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7481  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5451  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3709
   Biowin6 (MITI Non-Linear Model):   0.1627
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4687
 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):  7.45 Pa (0.0559 mm Hg)
  Log Koa (Koawin est  ): 4.423
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.03E-007 
       Octanol/air (Koa) model:  6.5E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.45E-005 
       Mackay model           :  3.22E-005 
       Octanol/air (Koa) model:  5.2E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 108.5930 E-12 cm3/molecule-sec
      Half-Life =     0.098 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.182 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): 2.34E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  55.52
      Log Koc:  1.744 

 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 = 1.756 (BCF = 56.97)
       log Kow used: 3.19 (estimated)

 Volatilization from Water:
    Henry LC:  9.74E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      9.851  hours
    Half-Life from Model Lake :      224.9  hours   (9.373 days)

 Removal In Wastewater Treatment:
    Total removal:              11.95  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     7.34  percent
    Total to Air:                4.47  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.142           2.05         1000       
   Water     15.1            900          1000       
   Soil      84.2            1.8e+003     1000       
   Sediment  0.53            8.1e+003     0          
     Persistence Time: 921 hr

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