ChemSpider 2D Image | Bis({4-[(vinyloxy)methyl]cyclohexyl}methyl) isophthalate | C28H38O6

Bis({4-[(vinyloxy)methyl]cyclohexyl}methyl) isophthalate

  • Molecular FormulaC28H38O6
  • Average mass470.598 Da
  • Monoisotopic mass470.266846 Da
  • ChemSpider ID3616828

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

1,3-Benzenedicarboxylic acid, bis[[4-[(ethenyloxy)methyl]cyclohexyl]methyl] ester [ACD/Index Name]
119581-93-0 [RN]
Bis({4-[(vinyloxy)methyl]cyclohexyl}methyl) isophthalate [ACD/IUPAC Name]
Bis({4-[(vinyloxy)methyl]cyclohexyl}methyl)-isophthalat [German] [ACD/IUPAC Name]
Isophtalate de bis({4-[(vinyloxy)méthyl]cyclohexyl}méthyle) [French] [ACD/IUPAC Name]
BIS((4-((VINYLOXY)METHYL)CYCLOHEXYL)-MET HYL) ISOPHTHALATE, 90%
Bis[[4-(vinyloxy)methyl]cyclohexyl]methyl]isophthalate
Bis[[4-[(vinyloxy)methyl]cyclohexyl]methyl] isophthalate
BIS[[4-[(VINYLOXY)METHYL]CYCLOHEXYL]METHYL]ISOPHTHALATE
VEctomer 4040
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

514853_ALDRICH [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 563.5±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.7±3.0 kJ/mol
Flash Point: 237.5±21.8 °C
Index of Refraction: 1.510
Molar Refractivity: 132.0±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 1
ACD/LogP: 7.06
ACD/LogD (pH 5.5): 6.78
ACD/BCF (pH 5.5): 82979.18
ACD/KOC (pH 5.5): 115498.99
ACD/LogD (pH 7.4): 6.78
ACD/BCF (pH 7.4): 82979.18
ACD/KOC (pH 7.4): 115498.99
Polar Surface Area: 71 Å2
Polarizability: 52.3±0.5 10-24cm3
Surface Tension: 39.7±3.0 dyne/cm
Molar Volume: 441.2±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) =  7.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  503.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.03E-010  (Modified Grain method)
    Subcooled liquid VP: 2.26E-008 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):  0.0007856
       log Kow used: 7.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.071295 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.39E-008  atm-m3/mole
   Group Method:   3.38E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.753E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.20  (KowWin est)
  Log Kaw used:  -6.245  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.445
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1771
   Biowin2 (Non-Linear Model)     :   0.0852
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4223  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6072  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4777
   Biowin6 (MITI Non-Linear Model):   0.0667
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8559
 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):  3.01E-006 Pa (2.26E-008 mm Hg)
  Log Koa (Koawin est  ): 13.445
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  6.84 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.973 
       Mackay model           :  0.988 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 125.3453 E-12 cm3/molecule-sec
      Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.024 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): 0.98 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.972E+004
      Log Koc:  4.295 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.207E-001  L/mol-sec
  Kb Half-Life at pH 8:      66.464  days   
  Kb Half-Life at pH 7:       1.820  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.538 (BCF = 3.453e+004)
       log Kow used: 7.20 (estimated)

 Volatilization from Water:
    Henry LC:  3.38E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.758E+007  hours   (1.566E+006 days)
    Half-Life from Model Lake : 4.099E+008  hours   (1.708E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.92  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.14  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       0.00453         1.81         1000       
   Water     1.77            900          1000       
   Soil      38.8            1.8e+003     1000       
   Sediment  59.4            8.1e+003     0          
     Persistence Time: 3.83e+003 hr




                    

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