ChemSpider 2D Image | 4-Isobutoxy-3-methoxybenzoic acid | C12H16O4

4-Isobutoxy-3-methoxybenzoic acid

  • Molecular FormulaC12H16O4
  • Average mass224.253 Da
  • Monoisotopic mass224.104858 Da
  • ChemSpider ID1092266

More details:

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

3535-35-1 [RN]
3-methoxy-4-(2-methylpropoxy)benzoic acid
4-Isobutoxy-3-methoxybenzoesäure [German] [ACD/IUPAC Name]
4-Isobutoxy-3-methoxybenzoic acid [ACD/IUPAC Name]
4-Isobutoxy-3-methoxy-benzoic acid
Acide 4-isobutoxy-3-méthoxybenzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 3-methoxy-4-(2-methylpropoxy)- [ACD/Index Name]
[3535-35-1] [RN]
[353-54-8] [RN]
353-54-8 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00000366 [DBID]
MFCD03951031 [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: 337.7±22.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 61.3±3.0 kJ/mol
    Flash Point: 125.0±15.8 °C
    Index of Refraction: 1.516
    Molar Refractivity: 60.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.40
    ACD/LogD (pH 5.5): 1.56
    ACD/BCF (pH 5.5): 4.73
    ACD/KOC (pH 5.5): 49.04
    ACD/LogD (pH 7.4): -0.06
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.17
    Polar Surface Area: 56 Å2
    Polarizability: 23.9±0.5 10-24cm3
    Surface Tension: 39.0±3.0 dyne/cm
    Molar Volume: 199.9±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) =  2.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  343.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  113.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.44E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000183 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):  105
       log Kow used: 2.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24.883 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.88E-010  atm-m3/mole
   Group Method:   9.74E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.857E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.92  (KowWin est)
  Log Kaw used:  -7.440  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.360
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0815
   Biowin2 (Non-Linear Model)     :   0.9988
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6752  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6862  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8370
   Biowin6 (MITI Non-Linear Model):   0.8688
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7928
 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):  0.0244 Pa (0.000183 mm Hg)
  Log Koa (Koawin est  ): 10.360
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000123 
       Octanol/air (Koa) model:  0.00562 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00442 
       Mackay model           :  0.00974 
       Octanol/air (Koa) model:  0.31 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.3694 E-12 cm3/molecule-sec
      Half-Life =     0.478 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.738 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00708 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  39.42
      Log Koc:  1.596 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 2.92 (estimated)

 Volatilization from Water:
    Henry LC:  9.74E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       9003  hours   (375.1 days)
    Half-Life from Model Lake : 9.834E+004  hours   (4098 days)

 Removal In Wastewater Treatment:
    Total removal:               5.07  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.95  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.285           11.5         1000       
   Water     17.3            900          1000       
   Soil      82              1.8e+003     1000       
   Sediment  0.331           8.1e+003     0          
     Persistence Time: 1.21e+003 hr

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