ChemSpider 2D Image | (4-Allyl-2-methoxyphenoxy)acetic acid | C12H14O4

(4-Allyl-2-methoxyphenoxy)acetic acid

  • Molecular FormulaC12H14O4
  • Average mass222.237 Da
  • Monoisotopic mass222.089203 Da
  • ChemSpider ID205859

More details:

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

(4-Allyl-2-methoxyphenoxy)acetic acid [ACD/IUPAC Name]
(4-Allyl-2-methoxyphenoxy)essigsäure [German] [ACD/IUPAC Name]
[2-methoxy-4-(prop-2-en-1-yl)phenoxy]acetic acid
2-(4-Allyl-2-methoxyphenoxy)acetic acid
2-[2-Methoxy-4-(2-propen-1-yl)phenoxy]acetic acid
2-[2-methoxy-4-(prop-2-en-1-yl)phenoxy]acetic acid
2-METHOXY-4-(PROP-2-EN-1-YL)PHENOXYACETIC ACID
6331-61-9 [RN]
Acetic acid, 2-[2-methoxy-4-(2-propen-1-yl)phenoxy]- [ACD/Index Name]
Acide (4-allyl-2-méthoxyphénoxy)acétique [French] [ACD/IUPAC Name]
More...

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

BAS 01108609 [DBID]
NSC37754 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 350.7±32.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 62.8±3.0 kJ/mol
    Flash Point: 132.3±18.6 °C
    Index of Refraction: 1.531
    Molar Refractivity: 59.7±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.18
    ACD/LogD (pH 5.5): -0.43
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.31
    ACD/LogD (pH 7.4): -1.79
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 56 Å2
    Polarizability: 23.7±0.5 10-24cm3
    Surface Tension: 40.7±3.0 dyne/cm
    Molar Volume: 193.0±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) =  2.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  350.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  119.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.5E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000131 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):  929.3
       log Kow used: 2.29 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1170 mg/L ( deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  202.55 mg/L
    Wat Sol (Exper. database match) =  1170.00
       Exper. Ref:  BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.44E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.720E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.29  (KowWin est)
  Log Kaw used:  -7.230  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.520
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0329
   Biowin2 (Non-Linear Model)     :   0.9962
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8816  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9984  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6599
   Biowin6 (MITI Non-Linear Model):   0.6593
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6967
 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):  0.0175 Pa (0.000131 mm Hg)
  Log Koa (Koawin est  ): 9.520
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000172 
       Octanol/air (Koa) model:  0.000813 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00617 
       Mackay model           :  0.0136 
       Octanol/air (Koa) model:  0.0611 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  79.0777 E-12 cm3/molecule-sec
      Half-Life =     0.135 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.623 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00986 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  46.07
      Log Koc:  1.663 

 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: 2.29 (estimated)

 Volatilization from Water:
    Henry LC:  1.44E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.061E+005  hours   (2.526E+004 days)
    Half-Life from Model Lake : 6.612E+006  hours   (2.755E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.62  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.52  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       0.0246          2.84         1000       
   Water     20.8            360          1000       
   Soil      79.1            720          1000       
   Sediment  0.105           3.24e+003    0          
     Persistence Time: 699 hr

    Click to predict properties on the Chemicalize site


    Advertisement