ChemSpider 2D Image | 1-Hydroxycyclopentanecarboxylic acid | C6H10O3

1-Hydroxycyclopentanecarboxylic acid

  • Molecular FormulaC6H10O3
  • Average mass130.142 Da
  • Monoisotopic mass130.062988 Da
  • ChemSpider ID104705

More details:






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

16841-19-3 [RN]
1-Hydroxycyclopentancarbonsäure [German] [ACD/IUPAC Name]
1-hydroxycyclopentane-1-carboxylic acid
1-Hydroxycyclopentanecarboxylic acid [ACD/IUPAC Name]
1-Hydroxy-cyclopentanecarboxylic acid
Acide 1-hydroxycyclopentanecarboxylique [French] [ACD/IUPAC Name]
Cyclopentanecarboxylic acid, 1-hydroxy- [ACD/Index Name]
MFCD00045414 [MDL number]
[16841-19-3] [RN]
1-(2-Methylbenzyl)piperazine [ACD/IUPAC Name]
More...

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

CB 1693 [DBID]
CCRIS 4693 [DBID]
NCIOpen2_000164 [DBID]
NCIOpen2_000218 [DBID]
NSC64727 [DBID]
NSC64918 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 287.5±23.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 61.1±6.0 kJ/mol
    Flash Point: 141.9±19.1 °C
    Index of Refraction: 1.549
    Molar Refractivity: 30.7±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: -0.59
    ACD/LogD (pH 5.5): -1.95
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -3.53
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 58 Å2
    Polarizability: 12.2±0.5 10-24cm3
    Surface Tension: 67.4±3.0 dyne/cm
    Molar Volume: 96.4±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) =  0.67
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  258.63  (Adapted Stein & Brown method)
        Melting Pt (deg C):  63.13  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.000814  (Modified Grain method)
        Subcooled liquid VP: 0.00185 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):  1.959e+005
           log Kow used: 0.67 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1e+006 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 :   1.17E-007  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  7.115E-010 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  0.67  (KowWin est)
      Log Kaw used:  -5.320  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  5.990
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.5743
       Biowin2 (Non-Linear Model)     :   0.5201
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   3.0641  (weeks       )
       Biowin4 (Primary Survey Model) :   3.8921  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.6526
       Biowin6 (MITI Non-Linear Model):   0.7770
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.2086
     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):  0.247 Pa (0.00185 mm Hg)
      Log Koa (Koawin est  ): 5.990
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.22E-005 
           Octanol/air (Koa) model:  2.4E-007 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.000439 
           Mackay model           :  0.000972 
           Octanol/air (Koa) model:  1.92E-005 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =   8.0566 E-12 cm3/molecule-sec
          Half-Life =     1.328 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    15.931 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.000706 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1
          Log Koc:  0.000 
    
     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: 0.67 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.17E-007 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:       5710  hours   (237.9 days)
        Half-Life from Model Lake : 6.238E+004  hours   (2599 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.87  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.77  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       1.46            31.9         1000       
       Water     40.7            360          1000       
       Soil      57.7            720          1000       
       Sediment  0.0778          3.24e+003    0          
         Persistence Time: 452 hr
    
    
    
    
                        

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