ChemSpider 2D Image | 2,2,3-Trimethyl-5-oxo-3-cyclopentene-1-acetic acid | C10H14O3

2,2,3-Trimethyl-5-oxo-3-cyclopentene-1-acetic acid

  • Molecular FormulaC10H14O3
  • Average mass182.216 Da
  • Monoisotopic mass182.094299 Da
  • ChemSpider ID390009

More details:






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

(2,2,3-Trimethyl-5-oxo-3-cyclopenten-1-yl)acetic acid [ACD/IUPAC Name]
(2,2,3-Trimethyl-5-oxo-3-cyclopenten-1-yl)essigsäure [German] [ACD/IUPAC Name]
(2,2,3-trimethyl-5-oxocyclopent-3-en-1-yl)acetic acid
1130-49-0 [RN]
2,2,3-Trimethyl-5-oxo-3-cyclopentene-1-acetic acid
3-Cyclopentene-1-acetic acid, 2,2,3-trimethyl-5-oxo- [ACD/Index Name]
Acide (2,2,3-triméthyl-5-oxo-3-cyclopentén-1-yl)acétique [French] [ACD/IUPAC Name]
[(1R)-2,2,3-Trimethyl-5-oxocyclopent-3-enyl]acetate
2-Oxo-3(δ)-4,5,5-trimethylcyclopentenylacetic acid
2-Oxo-δ(3)-4,5,5-trimethylcyclopentenylacetic acid
More...

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

C07159 [DBID]
CHEBI:28045 [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: 328.2±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 62.7±6.0 kJ/mol
Flash Point: 166.5±18.6 °C
Index of Refraction: 1.483
Molar Refractivity: 47.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.03
ACD/LogD (pH 5.5): -0.22
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.60
ACD/LogD (pH 7.4): -1.99
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 54 Å2
Polarizability: 18.9±0.5 10-24cm3
Surface Tension: 35.0±3.0 dyne/cm
Molar Volume: 167.1±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) =  1.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  314.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  102.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000157  (Modified Grain method)
    Subcooled liquid VP: 0.000904 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):  3881
       log Kow used: 1.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2917.6 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 :   4.92E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.699E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.80  (KowWin est)
  Log Kaw used:  -7.696  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.496
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5564
   Biowin2 (Non-Linear Model)     :   0.2475
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9265  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7947  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6058
   Biowin6 (MITI Non-Linear Model):   0.5048
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0499
 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):  0.121 Pa (0.000904 mm Hg)
  Log Koa (Koawin est  ): 9.496
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.49E-005 
       Octanol/air (Koa) model:  0.000769 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000898 
       Mackay model           :  0.00199 
       Octanol/air (Koa) model:  0.058 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  83.3413 E-12 cm3/molecule-sec
      Half-Life =     0.128 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.540 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00144 (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: 1.80 (estimated)

 Volatilization from Water:
    Henry LC:  4.92E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.606E+006  hours   (6.693E+004 days)
    Half-Life from Model Lake : 1.752E+007  hours   (7.302E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.10  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.00  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       0.00948         2.73         1000       
   Water     25.5            360          1000       
   Soil      74.5            720          1000       
   Sediment  0.0741          3.24e+003    0          
     Persistence Time: 673 hr




                    

Click to predict properties on the Chemicalize site






Advertisement