ChemSpider 2D Image | Metilox | C18H28O3

Metilox

  • Molecular FormulaC18H28O3
  • Average mass292.413 Da
  • Monoisotopic mass292.203857 Da
  • ChemSpider ID56362

More details:

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

228-985-4 [EINECS]
3,5-bis(1,1-Dimethylethyl)-4-hydroxybenzenepropanoic acid methyl ester
3-[4-Hydroxy-3,5-bis(2-méthyl-2-propanyl)phényl]propanoate de méthyle [French] [ACD/IUPAC Name]
6386-38-5 [RN]
Benzenepropanoic acid, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-, methyl ester [ACD/Index Name]
Hydrocinnamic acid, 3,5-di-tert-butyl-4-hydroxy-, methyl ester
methyl 3-(3,5-di-tert-butyl-4-hydroxyphenyl)propanoate
Methyl 3-(3,5-di-tert-butyl-4-hydroxyphenyl)propionate
Methyl 3,5-di-tert-butyl-4-hydroxyhydrocinnamate
Methyl 3-[4-hydroxy-3,5-bis(2-methyl-2-propanyl)phenyl]propanoate [ACD/IUPAC Name]
More...

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

35RWF1ITXJ [DBID]
UNII-35RWF1ITXJ [DBID]
9R-0039 [DBID]
CCRIS 4693 [DBID]
Oprea1_220662 [DBID]
QA-8466 [DBID]
TL8004511 [DBID]
UNII:35RWF1ITXJ [DBID]
ZINC00153450 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 341.8±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.9±3.0 kJ/mol
Flash Point: 124.2±19.3 °C
Index of Refraction: 1.500
Molar Refractivity: 85.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.90
ACD/LogD (pH 5.5): 5.05
ACD/BCF (pH 5.5): 4036.69
ACD/KOC (pH 5.5): 13267.42
ACD/LogD (pH 7.4): 5.05
ACD/BCF (pH 7.4): 4036.62
ACD/KOC (pH 7.4): 13267.20
Polar Surface Area: 47 Å2
Polarizability: 33.9±0.5 10-24cm3
Surface Tension: 33.5±3.0 dyne/cm
Molar Volume: 290.6±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) =  5.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  363.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  131.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.35E-006  (Modified Grain method)
    Subcooled liquid VP: 1.57E-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):  2.462
       log Kow used: 5.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.3611 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.30E-008  atm-m3/mole
   Group Method:   2.03E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.110E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.06  (KowWin est)
  Log Kaw used:  -6.275  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.335
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5851
   Biowin2 (Non-Linear Model)     :   0.7261
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2505  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3191  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3984
   Biowin6 (MITI Non-Linear Model):   0.1821
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4235
 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):  0.00209 Pa (1.57E-005 mm Hg)
  Log Koa (Koawin est  ): 11.335
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00143 
       Octanol/air (Koa) model:  0.0531 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0492 
       Mackay model           :  0.103 
       Octanol/air (Koa) model:  0.809 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.0560 E-12 cm3/molecule-sec
      Half-Life =     0.561 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.736 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.076 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.221E+004
      Log Koc:  4.346 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.515E-002  L/mol-sec
  Kb Half-Life at pH 8:      94.207  days   
  Kb Half-Life at pH 7:       2.579  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.747 (BCF = 558.2)
       log Kow used: 5.06 (estimated)

 Volatilization from Water:
    Henry LC:  2.03E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.932E+005  hours   (2.055E+004 days)
    Half-Life from Model Lake : 5.381E+006  hours   (2.242E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              79.52  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    78.83  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       0.0123          13.5         1000       
   Water     7.95            900          1000       
   Soil      71.3            1.8e+003     1000       
   Sediment  20.7            8.1e+003     0          
     Persistence Time: 2.25e+003 hr

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