ChemSpider 2D Image | 6-Methylheptyl 3-[4-hydroxy-3,5-bis(2-methyl-2-propanyl)phenyl]propanoate | C25H42O3

6-Methylheptyl 3-[4-hydroxy-3,5-bis(2-methyl-2-propanyl)phenyl]propanoate

  • Molecular FormulaC25H42O3
  • Average mass390.599 Da
  • Monoisotopic mass390.313385 Da
  • ChemSpider ID8397509

More details:

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

3-[4-Hydroxy-3,5-bis(2-méthyl-2-propanyl)phényl]propanoate de 6-méthylheptyle [French] [ACD/IUPAC Name]
6-Methylheptyl 3-[4-hydroxy-3,5-bis(2-methyl-2-propanyl)phenyl]propanoate [ACD/IUPAC Name]
6-Methylheptyl-3-[4-hydroxy-3,5-bis(2-methyl-2-propanyl)phenyl]propanoat [German] [ACD/IUPAC Name]
Benzenepropanoic acid, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-, 6-methylheptyl ester [ACD/Index Name]
146598-26-7 [RN]
6-Methylhepthyl 3-(3,5-di-tert-butyl-4-hydroxyphenyl)propionate

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

Density: 1.0±0.1 g/cm3
Boiling Point: 440.9±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.5±3.0 kJ/mol
Flash Point: 157.3±20.1 °C
Index of Refraction: 1.492
Molar Refractivity: 117.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 8.43
ACD/LogD (pH 5.5): 7.70
ACD/BCF (pH 5.5): 417048.28
ACD/KOC (pH 5.5): 366861.19
ACD/LogD (pH 7.4): 7.70
ACD/BCF (pH 7.4): 417043.25
ACD/KOC (pH 7.4): 366856.75
Polar Surface Area: 47 Å2
Polarizability: 46.7±0.5 10-24cm3
Surface Tension: 33.1±3.0 dyne/cm
Molar Volume: 406.5±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) =  8.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  437.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.19E-009  (Modified Grain method)
    Subcooled liquid VP: 1.74E-007 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):  0.0008495
       log Kow used: 8.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0017 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.47E-008  atm-m3/mole
   Group Method:   2.62E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.140E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.42  (KowWin est)
  Log Kaw used:  -5.412  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.832
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5384
   Biowin2 (Non-Linear Model)     :   0.3967
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0335  (months      )
   Biowin4 (Primary Survey Model) :   3.1774  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3031
   Biowin6 (MITI Non-Linear Model):   0.0936
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5389
 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):  2.32E-005 Pa (1.74E-007 mm Hg)
  Log Koa (Koawin est  ): 13.832
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.129 
       Octanol/air (Koa) model:  16.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.824 
       Mackay model           :  0.912 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.0494 E-12 cm3/molecule-sec
      Half-Life =     0.368 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.418 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.868 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.351E+006
      Log Koc:  6.131 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.825E-002  L/mol-sec
  Kb Half-Life at pH 8:     117.539  days   
  Kb Half-Life at pH 7:       3.218  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.908 (BCF = 8.086)
       log Kow used: 8.43 (estimated)

 Volatilization from Water:
    Henry LC:  2.62E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.417E+004  hours   (1840 days)
    Half-Life from Model Lake :  4.82E+005  hours   (2.008E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.0505          8.84         1000       
   Water     1.31            1.44e+003    1000       
   Soil      34.3            2.88e+003    1000       
   Sediment  64.3            1.3e+004     0          
     Persistence Time: 5.16e+003 hr

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