ChemSpider 2D Image | 2-Formylphenoxyacetic acid | C9H8O4

2-Formylphenoxyacetic acid

  • Molecular FormulaC9H8O4
  • Average mass180.157 Da
  • Monoisotopic mass180.042252 Da
  • ChemSpider ID42337

More details:






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

(2-Formylphenoxy)acetic acid [ACD/IUPAC Name]
(2-Formylphenoxy)essigsäure [German] [ACD/IUPAC Name]
2-Formylphenoxyacetic acid
6280-80-4 [RN]
Acetic acid, (2-formylphenoxy)-
Acetic acid, 2-(2-formylphenoxy)- [ACD/Index Name]
Acide (2-formylphénoxy)acétique [French] [ACD/IUPAC Name]
(2-Formyl-phenoxy)-acetic acid
(o-Formyl-phenoxy)acetic acid
2-(2-formylphenoxy)acetic acid
More...

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

152153_ALDRICH [DBID]
AIDS017926 [DBID]
AIDS-017926 [DBID]
MFCD00003315 [DBID]
NSC 133590 [DBID]
NSC 6140 [DBID]
NSC133590 [DBID]
NSC6140 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 364.0±17.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.4±3.0 kJ/mol
Flash Point: 151.1±14.4 °C
Index of Refraction: 1.589
Molar Refractivity: 45.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.92
ACD/LogD (pH 5.5): -1.45
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.66
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 64 Å2
Polarizability: 18.2±0.5 10-24cm3
Surface Tension: 54.8±3.0 dyne/cm
Molar Volume: 136.2±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) =  1.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  333.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  106.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.31E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000331 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):  1.747e+004
       log Kow used: 1.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  37799 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.18E-011  atm-m3/mole
   Group Method:   3.97E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.205E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.05  (KowWin est)
  Log Kaw used:  -8.767  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.817
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1510
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1298  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2471  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0462
   Biowin6 (MITI Non-Linear Model):   0.9688
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9677
 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):  0.0441 Pa (0.000331 mm Hg)
  Log Koa (Koawin est  ): 9.817
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.8E-005 
       Octanol/air (Koa) model:  0.00161 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00245 
       Mackay model           :  0.00541 
       Octanol/air (Koa) model:  0.114 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.7525 E-12 cm3/molecule-sec
      Half-Life =     0.372 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.464 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00393 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: 1.05 (estimated)

 Volatilization from Water:
    Henry LC:  4.18E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.88E+007  hours   (7.833E+005 days)
    Half-Life from Model Lake : 2.051E+008  hours   (8.546E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       0.000933        8.93         1000       
   Water     34.2            360          1000       
   Soil      65.8            720          1000       
   Sediment  0.0691          3.24e+003    0          
     Persistence Time: 612 hr




                    

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