ChemSpider 2D Image | Ethyl 3-(3,5-di-tert-butyl-4-hydroxyphenyl)propanoate | C19H30O3

Ethyl 3-(3,5-di-tert-butyl-4-hydroxyphenyl)propanoate

  • Molecular FormulaC19H30O3
  • Average mass306.440 Da
  • Monoisotopic mass306.219482 Da
  • ChemSpider ID58401

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

Ethyl 3-(3,5-di-tert-butyl-4-hydroxyphenyl)propanoate
252-953-9 [EINECS]
3-[4-Hydroxy-3,5-bis(2-méthyl-2-propanyl)phényl]propanoate d'éthyle [French] [ACD/IUPAC Name]
36294-24-3 [RN]
Benzenepropanoic acid, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-, ethyl ester [ACD/Index Name]
ethyl 3-(3,5-di-tert-butyl-4-hydroxyphenyl)propionate
Ethyl 3-[4-hydroxy-3,5-bis(2-methyl-2-propanyl)phenyl]propanoate [ACD/IUPAC Name]
Ethyl-3-[4-hydroxy-3,5-bis(2-methyl-2-propanyl)phenyl]propanoat [German] [ACD/IUPAC Name]
MFCD00210464 [MDL number]
3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid ethyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

0E7AM882ZY [DBID]
UNII-0E7AM882ZY [DBID]
TL800742083 [DBID]
UNII:0E7AM882ZY [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 357.6±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.7±3.0 kJ/mol
Flash Point: 129.9±19.3 °C
Index of Refraction: 1.499
Molar Refractivity: 90.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.43
ACD/LogD (pH 5.5): 5.38
ACD/BCF (pH 5.5): 7223.40
ACD/KOC (pH 5.5): 20122.34
ACD/LogD (pH 7.4): 5.38
ACD/BCF (pH 7.4): 7223.32
ACD/KOC (pH 7.4): 20122.12
Polar Surface Area: 47 Å2
Polarizability: 35.7±0.5 10-24cm3
Surface Tension: 33.6±3.0 dyne/cm
Molar Volume: 307.1±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) =  5.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  375.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  139.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.52E-007  (Modified Grain method)
    Subcooled liquid VP: 7.85E-006 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):  0.7764
       log Kow used: 5.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3272 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.73E-008  atm-m3/mole
   Group Method:   2.74E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.867E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.55  (KowWin est)
  Log Kaw used:  -6.150  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.700
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5785
   Biowin2 (Non-Linear Model)     :   0.6848
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2195  (months      )
   Biowin4 (Primary Survey Model) :   3.2988  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4061
   Biowin6 (MITI Non-Linear Model):   0.1857
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3975
 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):  0.00105 Pa (7.85E-006 mm Hg)
  Log Koa (Koawin est  ): 11.700
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00287 
       Octanol/air (Koa) model:  0.123 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0938 
       Mackay model           :  0.187 
       Octanol/air (Koa) model:  0.908 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.5001 E-12 cm3/molecule-sec
      Half-Life =     0.522 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.261 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.14 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.096E+004
      Log Koc:  4.612 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.043E-002  L/mol-sec
  Kb Half-Life at pH 8:      99.743  days   
  Kb Half-Life at pH 7:       2.731  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.125 (BCF = 1333)
       log Kow used: 5.55 (estimated)

 Volatilization from Water:
    Henry LC:  2.74E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.741E+005  hours   (1.559E+004 days)
    Half-Life from Model Lake : 4.081E+006  hours   (1.7E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              88.88  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.13  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       0.00896         12.5         1000       
   Water     3.92            1.44e+003    1000       
   Soil      59.2            2.88e+003    1000       
   Sediment  36.9            1.3e+004     0          
     Persistence Time: 4.28e+003 hr




                    

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