ChemSpider 2D Image | 3,3,5-TRIMETHYLCYCLOHEXYL ACRYLATE | C12H20O2

3,3,5-TRIMETHYLCYCLOHEXYL ACRYLATE

  • Molecular FormulaC12H20O2
  • Average mass196.286 Da
  • Monoisotopic mass196.146332 Da
  • ChemSpider ID88529

More details:

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

289-200-9 [EINECS]
2-Propenoic acid, 3,3,5-trimethylcyclohexyl ester [ACD/Index Name]
3,3,5-Trimethylcyclohexyl 2-propenoate
3,3,5-TRIMETHYLCYCLOHEXYL ACRYLATE [ACD/IUPAC Name]
3,3,5-Trimethylcyclohexyl-acrylat [German] [ACD/IUPAC Name]
86178-38-3 [RN]
87954-40-3 [RN]
Acrylate de 3,3,5-triméthylcyclohexyle [French] [ACD/IUPAC Name]
3,3,5-trimethyl cyclohexanol acrylate
3,3,5-TRIMETHYLCYCLOHEXYL PROP-2-ENOATE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC72762 [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: 234.4±9.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.1±3.0 kJ/mol
Flash Point: 89.4±16.1 °C
Index of Refraction: 1.461
Molar Refractivity: 57.1±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.38
ACD/LogD (pH 5.5): 4.14
ACD/BCF (pH 5.5): 825.73
ACD/KOC (pH 5.5): 4260.62
ACD/LogD (pH 7.4): 4.14
ACD/BCF (pH 7.4): 825.73
ACD/KOC (pH 7.4): 4260.62
Polar Surface Area: 26 Å2
Polarizability: 22.7±0.5 10-24cm3
Surface Tension: 30.1±5.0 dyne/cm
Molar Volume: 208.4±5.0 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) =  4.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  234.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  19.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0618  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  9.99
       log Kow used: 4.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  48.27 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.93E-004  atm-m3/mole
   Group Method:   1.94E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.598E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.29  (KowWin est)
  Log Kaw used:  -1.794  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.084
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6443
   Biowin2 (Non-Linear Model)     :   0.9294
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6935  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6401  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6434
   Biowin6 (MITI Non-Linear Model):   0.5741
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0667
 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):  7.83 Pa (0.0587 mm Hg)
  Log Koa (Koawin est  ): 6.084
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.83E-007 
       Octanol/air (Koa) model:  2.98E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.38E-005 
       Mackay model           :  3.07E-005 
       Octanol/air (Koa) model:  2.38E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.5771 E-12 cm3/molecule-sec
      Half-Life =     0.496 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.949 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 2.23E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  539.2
      Log Koc:  2.732 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.086E-003  L/mol-sec
  Kb Half-Life at pH 8:       3.609  years  
  Kb Half-Life at pH 7:      36.090  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.600 (BCF = 398.4)
       log Kow used: 4.29 (estimated)

 Volatilization from Water:
    Henry LC:  0.000194 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      5.658  hours
    Half-Life from Model Lake :      179.2  hours   (7.467 days)

 Removal In Wastewater Treatment:
    Total removal:              48.18  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    43.09  percent
    Total to Air:                4.68  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.617           11.1         1000       
   Water     11.2            900          1000       
   Soil      83              1.8e+003     1000       
   Sediment  5.2             8.1e+003     0          
     Persistence Time: 1.03e+003 hr

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