ChemSpider 2D Image | [2-(4-Methoxyphenyl)-5-oxo-1-cyclopenten-1-yl]acetic acid | C14H14O4

[2-(4-Methoxyphenyl)-5-oxo-1-cyclopenten-1-yl]acetic acid

  • Molecular FormulaC14H14O4
  • Average mass246.259 Da
  • Monoisotopic mass246.089203 Da
  • ChemSpider ID598498

More details:

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

[2-(4-Methoxyphenyl)-5-oxo-1-cyclopenten-1-yl]acetic acid [ACD/IUPAC Name]
[2-(4-Methoxyphenyl)-5-oxo-1-cyclopenten-1-yl]essigsäure [German] [ACD/IUPAC Name]
[2-(4-methoxyphenyl)-5-oxocyclopent-1-en-1-yl]acetic acid
[2-(4-Methoxy-phenyl)-5-oxo-cyclopent-1-enyl]-acetic acid
1-Cyclopentene-1-acetic acid, 2-(4-methoxyphenyl)-5-oxo- [ACD/Index Name]
2-[2-(4-METHOXYPHENYL)-5-OXOCYCLOPENT-1-EN-1-YL]ACETIC ACID
53272-88-1 [RN]
Acide [2-(4-méthoxyphényl)-5-oxo-1-cyclopentén-1-yl]acétique [French] [ACD/IUPAC Name]
[2-(4-Methoxy-phenyl)-5-oxo-cyclopent-1-enyl]-acet
[2-(4-Methoxyphenyl)-5-oxocyclopent-1-enyl]acetic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2906/0122449 [DBID]
BAS 03633927 [DBID]
MFCD03119613 [DBID]
MLS000553787 [DBID]
SMR000172246 [DBID]
TimTec1_004777 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 405.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.3±3.0 kJ/mol
Flash Point: 153.7±22.2 °C
Index of Refraction: 1.579
Molar Refractivity: 64.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.07
ACD/LogD (pH 5.5): 0.69
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 9.23
ACD/LogD (pH 7.4): -0.96
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 64 Å2
Polarizability: 25.7±0.5 10-24cm3
Surface Tension: 51.0±3.0 dyne/cm
Molar Volume: 194.9±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) =  2.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  401.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  157.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.25E-007  (Modified Grain method)
    Subcooled liquid VP: 7.46E-006 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):  600.5
       log Kow used: 2.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  286.54 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.57E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.754E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.35  (KowWin est)
  Log Kaw used:  -10.643  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.993
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8417
   Biowin2 (Non-Linear Model)     :   0.8755
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9390  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9329  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5958
   Biowin6 (MITI Non-Linear Model):   0.5274
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1337
 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):  0.000995 Pa (7.46E-006 mm Hg)
  Log Koa (Koawin est  ): 12.993
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00302 
       Octanol/air (Koa) model:  2.42 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0982 
       Mackay model           :  0.194 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 124.1499 E-12 cm3/molecule-sec
      Half-Life =     0.086 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.034 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   Fraction sorbed to airborne particulates (phi): 0.146 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  36.42
      Log Koc:  1.561 

 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: 2.35 (estimated)

 Volatilization from Water:
    Henry LC:  5.57E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.65E+009  hours   (6.873E+007 days)
    Half-Life from Model Lake :   1.8E+010  hours   (7.498E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.73  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.64  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       1.16e-005       0.27         1000       
   Water     19.6            360          1000       
   Soil      80.3            720          1000       
   Sediment  0.109           3.24e+003    0          
     Persistence Time: 742 hr

Click to predict properties on the Chemicalize site


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