ChemSpider 2D Image | UNII:S0C874AVB3 | C14H24O3

UNII:S0C874AVB3

  • Molecular FormulaC14H24O3
  • Average mass240.339 Da
  • Monoisotopic mass240.172546 Da
  • ChemSpider ID111263

More details:






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

2-Hydroxy-4-(2-methyl-2-propanyl)cyclohexyl methacrylate [ACD/IUPAC Name]
2-Hydroxy-4-(2-methyl-2-propanyl)cyclohexylmethacrylat [German] [ACD/IUPAC Name]
2-Propenoic acid, 2-methyl-, 4-(1,1-dimethylethyl)-2-hydroxycyclohexyl ester [ACD/Index Name]
4-(1,1-Dimethylethyl)-2-hydroxycyclohexyl 2-methyl-2-propenoate
4-tert-Butyl-2-hydroxycyclohexyl methacrylate
Méthacrylate de 2-hydroxy-4-(2-méthyl-2-propanyl)cyclohexyle [French] [ACD/IUPAC Name]
UNII:S0C874AVB3
128840-36-8 [RN]
2-PROPENOIC ACID 2-METHYL- 4-(1 1-DIMETHYLETHYL)-2-HYDROXYCYCLOHEXYL ESTER
TBCM

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

Density: 1.0±0.1 g/cm3
Boiling Point: 319.0±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 65.0±6.0 kJ/mol
Flash Point: 122.1±18.7 °C
Index of Refraction: 1.478
Molar Refractivity: 67.7±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.56
ACD/LogD (pH 5.5): 3.77
ACD/BCF (pH 5.5): 432.27
ACD/KOC (pH 5.5): 2680.86
ACD/LogD (pH 7.4): 3.77
ACD/BCF (pH 7.4): 432.27
ACD/KOC (pH 7.4): 2680.86
Polar Surface Area: 47 Å2
Polarizability: 26.8±0.5 10-24cm3
Surface Tension: 34.5±5.0 dyne/cm
Molar Volume: 239.1±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) =  3.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  310.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  65.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.96E-005  (Modified Grain method)
    Subcooled liquid VP: 7.04E-005 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):  50.55
       log Kow used: 3.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  333.47 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.99E-008  atm-m3/mole
   Group Method:   3.30E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.852E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.79  (KowWin est)
  Log Kaw used:  -5.913  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.703
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7821
   Biowin2 (Non-Linear Model)     :   0.9556
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7561  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7059  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6801
   Biowin6 (MITI Non-Linear Model):   0.4731
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0994
 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):  0.00939 Pa (7.04E-005 mm Hg)
  Log Koa (Koawin est  ): 9.703
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00032 
       Octanol/air (Koa) model:  0.00124 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0114 
       Mackay model           :  0.0249 
       Octanol/air (Koa) model:  0.0902 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.5857 E-12 cm3/molecule-sec
      Half-Life =     0.257 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.086 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0182 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  78.9
      Log Koc:  1.897 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.015E-004  L/mol-sec
  Kb Half-Life at pH 8:      27.403  years  
  Kb Half-Life at pH 7:     274.026  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.215 (BCF = 164.2)
       log Kow used: 3.79 (estimated)

 Volatilization from Water:
    Henry LC:  3.3E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.751E+004  hours   (1146 days)
    Half-Life from Model Lake : 3.002E+005  hours   (1.251E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              21.48  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    21.22  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       0.254           4.92         1000       
   Water     20.4            360          1000       
   Soil      77.7            720          1000       
   Sediment  1.65            3.24e+003    0          
     Persistence Time: 578 hr




                    

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