ChemSpider 2D Image | 2,5-Dimethylphenyl 2-(4-isobutylphenyl)propanoate | C21H26O2

2,5-Dimethylphenyl 2-(4-isobutylphenyl)propanoate

  • Molecular FormulaC21H26O2
  • Average mass310.430 Da
  • Monoisotopic mass310.193268 Da
  • ChemSpider ID3341375

More details:

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

2-(4-Isobutylphényl)propanoate de 2,5-diméthylphényle [French] [ACD/IUPAC Name]
2,5-Dimethylphenyl 2-(4-isobutylphenyl)propanoate [ACD/IUPAC Name]
2,5-Dimethylphenyl-2-(4-isobutylphenyl)propanoat [German] [ACD/IUPAC Name]
Benzeneacetic acid, α-methyl-4-(2-methylpropyl)-, 2,5-dimethylphenyl ester [ACD/Index Name]
(2,5-dimethylphenyl) (2S)-2-[4-(2-methylpropyl)phenyl]propanoate
(2,5-dimethylphenyl) 2-[4-(2-methylpropyl)phenyl]propanoate
2,5-dimethylphenyl (2S)-2-[4-(2-methylpropyl)phenyl]propanoate
666817-77-2 [RN]
AC1N4GBQ
AGN-PC-0K2AKS
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-652/41793254 [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: 424.6±24.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.9±3.0 kJ/mol
    Flash Point: 137.2±11.9 °C
    Index of Refraction: 1.539
    Molar Refractivity: 95.1±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 6.44
    ACD/LogD (pH 5.5): 5.92
    ACD/BCF (pH 5.5): 18668.34
    ACD/KOC (pH 5.5): 39704.89
    ACD/LogD (pH 7.4): 5.92
    ACD/BCF (pH 7.4): 18668.34
    ACD/KOC (pH 7.4): 39704.89
    Polar Surface Area: 26 Å2
    Polarizability: 37.7±0.5 10-24cm3
    Surface Tension: 36.8±3.0 dyne/cm
    Molar Volume: 303.8±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) =  6.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  387.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  126.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.62E-006  (Modified Grain method)
    Subcooled liquid VP: 1.69E-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):  0.0181
       log Kow used: 6.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.011634 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.18E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.656E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.76  (KowWin est)
  Log Kaw used:  -3.050  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.810
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9926
   Biowin2 (Non-Linear Model)     :   0.9932
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3539  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3547  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1579
   Biowin6 (MITI Non-Linear Model):   0.0803
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0113
 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):  0.00225 Pa (1.69E-005 mm Hg)
  Log Koa (Koawin est  ): 9.810
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00133 
       Octanol/air (Koa) model:  0.00158 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0459 
       Mackay model           :  0.0963 
       Octanol/air (Koa) model:  0.113 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.1761 E-12 cm3/molecule-sec
      Half-Life =     0.623 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.473 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0711 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.232E+005
      Log Koc:  5.091 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.822E-001  L/mol-sec
  Kb Half-Life at pH 8:      28.430  days   
  Kb Half-Life at pH 7:     284.303  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.503 (BCF = 3.183e+004)
       log Kow used: 6.76 (estimated)

 Volatilization from Water:
    Henry LC:  2.18E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      49.12  hours   (2.047 days)
    Half-Life from Model Lake :      683.6  hours   (28.48 days)

 Removal In Wastewater Treatment:
    Total removal:              93.71  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.92  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       0.193           14.9         1000       
   Water     2.32            900          1000       
   Soil      29.9            1.8e+003     1000       
   Sediment  67.6            8.1e+003     0          
     Persistence Time: 2.97e+003 hr

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