ChemSpider 2D Image | P-SEC-BUTYLPHENOXYACETIC ACID | C12H16O3

P-SEC-BUTYLPHENOXYACETIC ACID

  • Molecular FormulaC12H16O3
  • Average mass208.254 Da
  • Monoisotopic mass208.109940 Da
  • ChemSpider ID2187521

More details:

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

(4-sec-Butylphenoxy)acetic acid [ACD/IUPAC Name]
(4-sec-Butylphenoxy)essigsäure [German] [ACD/IUPAC Name]
2-[4-(butan-2-yl)phenoxy]acetic acid
4917-89-9 [RN]
Acetic acid, 2-[4-(1-methylpropyl)phenoxy]- [ACD/Index Name]
Acide (4-sec-butylphénoxy)acétique [French] [ACD/IUPAC Name]
P-SEC-BUTYLPHENOXYACETIC ACID
(4-sec-Butyl-phenoxy)-acetic acid
[4-(butan-2-yl)phenoxy]acetic acid
[4917-89-9] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/40879421 [DBID]
MFCD02631950 [DBID]
MLS000099555 [DBID]
SMR000071311 [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: 329.7±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.4±3.0 kJ/mol
    Flash Point: 122.9±16.7 °C
    Index of Refraction: 1.518
    Molar Refractivity: 57.9±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.21
    ACD/LogD (pH 5.5): 0.80
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 5.89
    ACD/LogD (pH 7.4): -0.54
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 47 Å2
    Polarizability: 23.0±0.5 10-24cm3
    Surface Tension: 39.9±3.0 dyne/cm
    Molar Volume: 191.1±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) =  3.28
    Log Kow (Exper. database match) =  3.12
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  331.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  106.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.83E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000363 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):  213.3
       log Kow used: 3.12 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  189.72 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 :   4.33E-008  atm-m3/mole
   Group Method:   2.45E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.490E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.12  (exp database)
  Log Kaw used:  -5.752  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.872
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9077
   Biowin2 (Non-Linear Model)     :   0.9712
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9706  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9414  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5917
   Biowin6 (MITI Non-Linear Model):   0.6483
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6306
 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):  0.0484 Pa (0.000363 mm Hg)
  Log Koa (Koawin est  ): 8.872
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.2E-005 
       Octanol/air (Koa) model:  0.000183 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00223 
       Mackay model           :  0.00493 
       Octanol/air (Koa) model:  0.0144 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.5400 E-12 cm3/molecule-sec
      Half-Life =     0.310 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.716 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00358 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  104.8
      Log Koc:  2.020 

 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: 3.12 (expkow database)

 Volatilization from Water:
    Henry LC:  4.33E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.951E+004  hours   (813.1 days)
    Half-Life from Model Lake :  2.13E+005  hours   (8875 days)

 Removal In Wastewater Treatment:
    Total removal:               6.85  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.72  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       0.357           7.43         1000       
   Water     21              360          1000       
   Soil      78.2            720          1000       
   Sediment  0.441           3.24e+003    0          
     Persistence Time: 576 hr

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