ChemSpider 2D Image | metoxibutropate | C20H24O3

metoxibutropate

  • Molecular FormulaC20H24O3
  • Average mass312.403 Da
  • Monoisotopic mass312.172546 Da
  • ChemSpider ID3662839

More details:

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

2-(4-Isobutylphényl)propanoate de 2-méthoxyphényle [French] [ACD/IUPAC Name]
266-318-9 [EINECS]
2-Methoxyphenyl 2-(4-isobutylphenyl)propanoate [ACD/IUPAC Name]
2-methoxyphenyl 2-(4-isobutylphenyl)propionate
2-Methoxyphenyl-2-(4-isobutylphenyl)propanoat [German] [ACD/IUPAC Name]
66332-77-2 [RN]
Benzeneacetic acid, α-methyl-4-(2-methylpropyl)-, 2-methoxyphenyl ester [ACD/Index Name]
metoxibutropate
(2-methoxyphenyl) 2-(4-isobutylphenyl)propanoate
(2-methoxyphenyl) 2-[4-(2-methylpropyl)phenyl]propanoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

0N623MNK8Z [DBID]
UNII:0N623MNK8Z [DBID]
AF 2259 [DBID]
AN-652/42191159 [DBID]
BRN 2664678 [DBID]
UNII-0N623MNK8Z [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 412.8±33.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.6±3.0 kJ/mol
    Flash Point: 175.2±20.0 °C
    Index of Refraction: 1.537
    Molar Refractivity: 92.2±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.34
    ACD/LogD (pH 5.5): 4.76
    ACD/BCF (pH 5.5): 2459.46
    ACD/KOC (pH 5.5): 9305.91
    ACD/LogD (pH 7.4): 4.76
    ACD/BCF (pH 7.4): 2459.46
    ACD/KOC (pH 7.4): 9305.91
    Polar Surface Area: 36 Å2
    Polarizability: 36.5±0.5 10-24cm3
    Surface Tension: 37.3±3.0 dyne/cm
    Molar Volume: 295.2±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) =  5.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  387.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  126.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.6E-006  (Modified Grain method)
    Subcooled liquid VP: 1.65E-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):  0.1293
       log Kow used: 5.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.061915 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.06E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.087E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.74  (KowWin est)
  Log Kaw used:  -4.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.103
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0142
   Biowin2 (Non-Linear Model)     :   0.9977
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4412  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5660  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2729
   Biowin6 (MITI Non-Linear Model):   0.1614
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2648
 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):  0.0022 Pa (1.65E-005 mm Hg)
  Log Koa (Koawin est  ): 10.103
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00136 
       Octanol/air (Koa) model:  0.00311 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0469 
       Mackay model           :  0.0984 
       Octanol/air (Koa) model:  0.199 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.0933 E-12 cm3/molecule-sec
      Half-Life =     0.395 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.737 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0727 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.343E+004
      Log Koc:  4.524 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.354E-001  L/mol-sec
  Kb Half-Life at pH 8:      23.921  days   
  Kb Half-Life at pH 7:     239.212  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.722 (BCF = 5276)
       log Kow used: 5.74 (estimated)

 Volatilization from Water:
    Henry LC:  1.06E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      978.1  hours   (40.75 days)
    Half-Life from Model Lake : 1.082E+004  hours   (450.8 days)

 Removal In Wastewater Treatment:
    Total removal:              90.65  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.89  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       0.173           9.48         1000       
   Water     5.43            900          1000       
   Soil      40.9            1.8e+003     1000       
   Sediment  53.5            8.1e+003     0          
     Persistence Time: 2.2e+003 hr

    Click to predict properties on the Chemicalize site


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