ChemSpider 2D Image | Cyclopentylacetic acid | C7H12O2

Cyclopentylacetic acid

  • Molecular FormulaC7H12O2
  • Average mass128.169 Da
  • Monoisotopic mass128.083725 Da
  • ChemSpider ID64676

More details:






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

1123-00-8 [RN]
214-368-7 [EINECS]
Acide cyclopentylacétique [French] [ACD/IUPAC Name]
Cyclopentaneacetic acid [ACD/Index Name]
Cyclopentylacetic acid [ACD/IUPAC Name]
Cyclopentylessigsäure [German] [ACD/IUPAC Name]
(Carboxymethyl)cyclopentane
[1123-00-8] [RN]
0PA
1214354-57-0 [RN]
More...

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

MFCD00001387 [DBID]
125490_ALDRICH [DBID]
CCRIS 4693 [DBID]
e2 [DBID]
NSC60134 [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: 230.2±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 51.4±6.0 kJ/mol
Flash Point: 109.4±0.0 °C
Index of Refraction: 1.473
Molar Refractivity: 34.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.74
ACD/LogD (pH 5.5): 1.24
ACD/BCF (pH 5.5): 3.41
ACD/KOC (pH 5.5): 51.80
ACD/LogD (pH 7.4): -0.55
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 37 Å2
Polarizability: 13.5±0.5 10-24cm3
Surface Tension: 41.1±3.0 dyne/cm
Molar Volume: 120.9±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) =  2.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  233.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  37.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.048  (Modified Grain method)
    Subcooled liquid VP: 0.0621 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):  2256
       log Kow used: 2.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14090 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 :   9.96E-007  atm-m3/mole
   Group Method:   2.28E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.588E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.36  (KowWin est)
  Log Kaw used:  -4.390  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.750
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7592
   Biowin2 (Non-Linear Model)     :   0.8620
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2805  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0484  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6528
   Biowin6 (MITI Non-Linear Model):   0.7696
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6082
 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):  8.28 Pa (0.0621 mm Hg)
  Log Koa (Koawin est  ): 6.750
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.62E-007 
       Octanol/air (Koa) model:  1.38E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.31E-005 
       Mackay model           :  2.9E-005 
       Octanol/air (Koa) model:  0.00011 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.3095 E-12 cm3/molecule-sec
      Half-Life =     1.463 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.560 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.1E-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: 2.36 (estimated)

 Volatilization from Water:
    Henry LC:  2.28E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       2908  hours   (121.2 days)
    Half-Life from Model Lake : 3.182E+004  hours   (1326 days)

 Removal In Wastewater Treatment:
    Total removal:               2.77  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.66  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.46            35.1         1000       
   Water     25.9            208          1000       
   Soil      71.5            416          1000       
   Sediment  0.126           1.87e+003    0          
     Persistence Time: 328 hr




                    

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