ChemSpider 2D Image | 7-(2-Cyclopenten-1-yl)heptanoic acid | C12H20O2

7-(2-Cyclopenten-1-yl)heptanoic acid

  • Molecular FormulaC12H20O2
  • Average mass196.286 Da
  • Monoisotopic mass196.146332 Da
  • ChemSpider ID4445980

More details:






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

2-Cyclopentene-1-heptanoic acid [ACD/Index Name]
7-(2-Cyclopenten-1-yl)heptanoic acid [ACD/IUPAC Name]
7-(2-Cyclopenten-1-yl)heptansäure [German] [ACD/IUPAC Name]
Acide 7-(2-cyclopentén-1-yl)heptanoïque [French] [ACD/IUPAC Name]
2348-91-6 [RN]
7-(2-cyclopentenyl)-heptanoic acid
7-(cyclopent-2-enyl)heptanoic acid
Aleprylic acid

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

LMFA01030189 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 321.0±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 61.9±6.0 kJ/mol
Flash Point: 218.1±14.4 °C
Index of Refraction: 1.488
Molar Refractivity: 56.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.91
ACD/LogD (pH 5.5): 2.77
ACD/BCF (pH 5.5): 48.42
ACD/KOC (pH 5.5): 331.85
ACD/LogD (pH 7.4): 0.98
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.32
Polar Surface Area: 37 Å2
Polarizability: 22.5±0.5 10-24cm3
Surface Tension: 40.5±3.0 dyne/cm
Molar Volume: 196.7±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) =  4.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  315.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  88.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000209  (Modified Grain method)
    Subcooled liquid VP: 0.000851 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):  13.46
       log Kow used: 4.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  38.141 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 :   3.61E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.010E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.60  (KowWin est)
  Log Kaw used:  -3.831  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.431
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7268
   Biowin2 (Non-Linear Model)     :   0.7036
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1300  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9501  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6701
   Biowin6 (MITI Non-Linear Model):   0.7253
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8312
 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):  0.113 Pa (0.000851 mm Hg)
  Log Koa (Koawin est  ): 8.431
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.64E-005 
       Octanol/air (Koa) model:  6.62E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000954 
       Mackay model           :  0.00211 
       Octanol/air (Koa) model:  0.00527 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  68.3649 E-12 cm3/molecule-sec
      Half-Life =     0.156 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.877 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): 0.00153 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  303
      Log Koc:  2.481 

 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: 4.60 (estimated)

 Volatilization from Water:
    Henry LC:  3.61E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      228.7  hours   (9.527 days)
    Half-Life from Model Lake :       2612  hours   (108.8 days)

 Removal In Wastewater Treatment:
    Total removal:              61.21  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    60.58  percent
    Total to Air:                0.07  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.095           1.01         1000       
   Water     21.4            360          1000       
   Soil      68.3            720          1000       
   Sediment  10.2            3.24e+003    0          
     Persistence Time: 507 hr




                    

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