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ChemSpider 2D Image | (3-Butoxyphenyl)acetic acid | C12H16O3

(3-Butoxyphenyl)acetic acid

  • Molecular FormulaC12H16O3
  • Average mass208.254 Da
  • Monoisotopic mass208.109940 Da
  • ChemSpider ID10795105

More details:





Date of deprecation: 11:53, May 7, 2024
Reason for deprecation: Deprecate record:

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  • Chemically impossible structures (eg. incorrect valence atoms)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(3-Butoxyphenyl)acetic acid [ACD/IUPAC Name]
(3-Butoxyphenyl)essigsäure [German] [ACD/IUPAC Name]
Acide (3-butoxyphényl)acétique [French] [ACD/IUPAC Name]
Benzeneacetic acid, 3-butoxy- [ACD/Index Name]

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

Density: 1.1±0.0 g/cm3
Boiling Point: 344.6±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.0 mmHg at 25°C
Enthalpy of Vaporization: 62.1±0.0 kJ/mol
Flash Point: 129.9±0.0 °C
Index of Refraction: 1.521
Molar Refractivity: 57.9±0.0 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.01
ACD/LogD (pH 5.5): 1.69
ACD/BCF (pH 5.5): 5.42
ACD/KOC (pH 5.5): 48.94
ACD/LogD (pH 7.4): -0.08
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 47 Å2
Polarizability: 23.0±0.0 10-24cm3
Surface Tension: 41.0±0.0 dyne/cm
Molar Volume: 190.4±0.0 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) =  2.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  338.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  106.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.86E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000243 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):  279.5
       log Kow used: 2.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  113.2 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 :   6.12E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.784E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.98  (KowWin est)
  Log Kaw used:  -6.602  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.582
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0161
   Biowin2 (Non-Linear Model)     :   0.9953
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2689  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.2105  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5948
   Biowin6 (MITI Non-Linear Model):   0.6535
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3780
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0324 Pa (0.000243 mm Hg)
  Log Koa (Koawin est  ): 9.582
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.26E-005 
       Octanol/air (Koa) model:  0.000938 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00333 
       Mackay model           :  0.00735 
       Octanol/air (Koa) model:  0.0698 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.2334 E-12 cm3/molecule-sec
      Half-Life =     0.217 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.607 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00534 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  116.9
      Log Koc:  2.068 

 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: 2.98 (estimated)

 Volatilization from Water:
    Henry LC:  6.12E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.381E+005  hours   (5753 days)
    Half-Life from Model Lake : 1.506E+006  hours   (6.276E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               5.52  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.40  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       0.148           5.22         1000       
   Water     20.4            208          1000       
   Soil      79.2            416          1000       
   Sediment  0.25            1.87e+003    0          
     Persistence Time: 414 hr




                    

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