ChemSpider 2D Image | (Cyclopentyloxy)acetic acid | C7H12O3

(Cyclopentyloxy)acetic acid

  • Molecular FormulaC7H12O3
  • Average mass144.168 Da
  • Monoisotopic mass144.078644 Da
  • ChemSpider ID10467097

More details:

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

(Cyclopentyloxy)acetic acid [ACD/IUPAC Name]
(Cyclopentyloxy)essigsäure [German] [ACD/IUPAC Name]
2-(cyclopentyloxy)acetic acid
95832-60-3 [RN]
Acetic acid, 2-(cyclopentyloxy)- [ACD/Index Name]
Acide (cyclopentyloxy)acétique [French] [ACD/IUPAC Name]
[95832-60-3] [RN]
154235-77-5 [RN]
2-(cyclopentyloxy)acetic acid(wx610352)
2-(Cyclopentyloxy)aceticAcid
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 291.5±13.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 58.4±6.0 kJ/mol
    Flash Point: 122.4±13.3 °C
    Index of Refraction: 1.474
    Molar Refractivity: 35.8±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.53
    ACD/LogD (pH 5.5): -1.32
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.87
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 47 Å2
    Polarizability: 14.2±0.5 10-24cm3
    Surface Tension: 40.4±5.0 dyne/cm
    Molar Volume: 127.4±5.0 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) =  1.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  251.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  52.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0136  (Modified Grain method)
    Subcooled liquid VP: 0.0241 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):  2.297e+004
       log Kow used: 1.10 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  2.05e+004 mg/L (20 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.9826e+005 mg/L
    Wat Sol (Exper. database match) =  20500.00
       Exper. Ref:  BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.22E-008  atm-m3/mole
   Group Method:   6.29E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.123E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.10  (KowWin est)
  Log Kaw used:  -5.595  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.695
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4042
   Biowin2 (Non-Linear Model)     :   0.1389
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2365  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0156  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6066
   Biowin6 (MITI Non-Linear Model):   0.6541
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3510
 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):  3.21 Pa (0.0241 mm Hg)
  Log Koa (Koawin est  ): 6.695
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.34E-007 
       Octanol/air (Koa) model:  1.22E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.37E-005 
       Mackay model           :  7.47E-005 
       Octanol/air (Koa) model:  9.73E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.8688 E-12 cm3/molecule-sec
      Half-Life =     0.538 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.460 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.42E-005 (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: 1.10 (estimated)

 Volatilization from Water:
    Henry LC:  6.22E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.13E+004  hours   (471 days)
    Half-Life from Model Lake : 1.234E+005  hours   (5142 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  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       0.722           12.9         1000       
   Water     38              360          1000       
   Soil      61.2            720          1000       
   Sediment  0.0779          3.24e+003    0          
     Persistence Time: 463 hr

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