ChemSpider 2D Image | Methyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate | C15H22O3

Methyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate

  • Molecular FormulaC15H22O3
  • Average mass250.333 Da
  • Monoisotopic mass250.156891 Da
  • ChemSpider ID145029

More details:

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

3-[4-Hydroxy-3-méthyl-5-(2-méthyl-2-propanyl)phényl]propanoate de méthyle [French] [ACD/IUPAC Name]
6386-39-6 [RN]
Benzenepropanoic acid, 3-(1,1-dimethylethyl)-4-hydroxy-5-methyl-, methyl ester [ACD/Index Name]
Methyl 3-(1,1-dimethylethyl)-4-hydroxy-5-methylbenzenepropanoate
Methyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate
Methyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propionate
Methyl 3-[4-hydroxy-3-methyl-5-(2-methyl-2-propanyl)phenyl]propanoate [ACD/IUPAC Name]
Methyl-3-[4-hydroxy-3-methyl-5-(2-methyl-2-propanyl)phenyl]propanoat [German] [ACD/IUPAC Name]
3-(3-terc-Butil-4-hidroxi-5-metilfenil)propionato de metilo [Spanish]
3-(3-terc-Butil-4-hidroxi-5-metilfenil)propionato de metilo [Portuguese]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 330.0±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 59.5±3.0 kJ/mol
Flash Point: 126.9±19.3 °C
Index of Refraction: 1.511
Molar Refractivity: 71.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.67
ACD/LogD (pH 5.5): 3.69
ACD/BCF (pH 5.5): 373.83
ACD/KOC (pH 5.5): 2416.14
ACD/LogD (pH 7.4): 3.69
ACD/BCF (pH 7.4): 373.81
ACD/KOC (pH 7.4): 2416.01
Polar Surface Area: 47 Å2
Polarizability: 28.5±0.5 10-24cm3
Surface Tension: 36.2±3.0 dyne/cm
Molar Volume: 240.1±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) =  4.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  340.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  112.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.71E-006  (Modified Grain method)
    Subcooled liquid VP: 6.28E-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):  11.68
       log Kow used: 4.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  61.945 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.57E-009  atm-m3/mole
   Group Method:   9.96E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.456E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.55  (KowWin est)
  Log Kaw used:  -6.643  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.193
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8438
   Biowin2 (Non-Linear Model)     :   0.9796
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4807  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4647  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4962
   Biowin6 (MITI Non-Linear Model):   0.3923
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2223
 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):  0.00837 Pa (6.28E-005 mm Hg)
  Log Koa (Koawin est  ): 11.193
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000358 
       Octanol/air (Koa) model:  0.0383 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0128 
       Mackay model           :  0.0279 
       Octanol/air (Koa) model:  0.754 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.6844 E-12 cm3/molecule-sec
      Half-Life =     0.493 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.919 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0203 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5040
      Log Koc:  3.702 

 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 = 2.352 (BCF = 225.1)
       log Kow used: 4.55 (estimated)

 Volatilization from Water:
    Henry LC:  9.96E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 9.301E+005  hours   (3.875E+004 days)
    Half-Life from Model Lake : 1.015E+007  hours   (4.228E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              58.63  percent
    Total biodegradation:        0.54  percent
    Total sludge adsorption:    58.09  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       0.00674         11.8         1000       
   Water     9.96            900          1000       
   Soil      81.7            1.8e+003     1000       
   Sediment  8.37            8.1e+003     0          
     Persistence Time: 1.98e+003 hr

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