ChemSpider 2D Image | 13668-61-6? | C7H10O2

13668-61-6?

  • Molecular FormulaC7H10O2
  • Average mass126.153 Da
  • Monoisotopic mass126.068077 Da
  • ChemSpider ID86857

More details:

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

13668-61-6 [RN]
13668-61-6?
2-(2-cyclopentenyl)-ethanoic acid
2-(cyclopent-2-en-1-yl)acetic acid
237-146-1 [EINECS]
2-Cyclopent-2-en-1-ylacetic acid
2-Cyclopenten-1-ylacetic acid [ACD/IUPAC Name]
2-Cyclopenten-1-ylessigsäure [German] [ACD/IUPAC Name]
2-Cyclopentene-1-acetic acid [ACD/Index Name]
Acide 2-cyclopentén-1-ylacétique [French] [ACD/IUPAC Name]
More...

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

MFCD00001400 [DBID]
C112852_ALDRICH [DBID]
NSC245133 [DBID]
NSC60126 [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: 238.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 52.3±6.0 kJ/mol
Flash Point: 143.1±13.9 °C
Index of Refraction: 1.499
Molar Refractivity: 33.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.36
ACD/LogD (pH 5.5): 0.65
ACD/BCF (pH 5.5): 1.10
ACD/KOC (pH 5.5): 20.10
ACD/LogD (pH 7.4): -1.15
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 37 Å2
Polarizability: 13.3±0.5 10-24cm3
Surface Tension: 46.0±3.0 dyne/cm
Molar Volume: 114.2±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) =  2.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  235.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  38.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0414  (Modified Grain method)
    Subcooled liquid VP: 0.055 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):  3505
       log Kow used: 2.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11871 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 :   8.76E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.961E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.14  (KowWin est)
  Log Kaw used:  -4.446  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.586
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7602
   Biowin2 (Non-Linear Model)     :   0.8653
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2850  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0513  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6317
   Biowin6 (MITI Non-Linear Model):   0.7002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7012
 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):  7.33 Pa (0.055 mm Hg)
  Log Koa (Koawin est  ): 6.586
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.09E-007 
       Octanol/air (Koa) model:  9.46E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.48E-005 
       Mackay model           :  3.27E-005 
       Octanol/air (Koa) model:  7.57E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  61.2996 E-12 cm3/molecule-sec
      Half-Life =     0.174 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.094 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.375 Hrs
   Fraction sorbed to airborne particulates (phi): 2.38E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  14.2
      Log Koc:  1.152 

 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: 2.14 (estimated)

 Volatilization from Water:
    Henry LC:  8.76E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      751.9  hours   (31.33 days)
    Half-Life from Model Lake :       8296  hours   (345.7 days)

 Removal In Wastewater Treatment:
    Total removal:               2.44  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.30  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.187           1.04         1000       
   Water     31.4            208          1000       
   Soil      68.3            416          1000       
   Sediment  0.116           1.87e+003    0          
     Persistence Time: 265 hr

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