ChemSpider 2D Image | Hydnocarpylacetic Acid | C18H32O2

Hydnocarpylacetic Acid

  • Molecular FormulaC18H32O2
  • Average mass280.445 Da
  • Monoisotopic mass280.240234 Da
  • ChemSpider ID65685

More details:






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

13-(2-Cyclopenten-1-yl)tridecanoic acid [ACD/IUPAC Name]
13-(2-Cyclopenten-1-yl)tridecansäure [German] [ACD/IUPAC Name]
13-(Cyclopent-2-en-1-yl)tridecanoic acid
210-786-9 [EINECS]
249-440-7 [EINECS]
29106-32-9 [RN]
2-Cyclopentene-1-tridecanoic acid [ACD/Index Name]
Acide 13-(2-cyclopentén-1-yl)tridécanoïque [French] [ACD/IUPAC Name]
D-13-(2-Cyclopenten-1-yl)tridecanoic Acid
Hydnocarpylacetic Acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS017613 [DBID]
AIDS-017613 [DBID]
BRN 3204530 [DBID]
DivK1c_006513 [DBID]
KBio1_001457 [DBID]
KBio2_001889 [DBID]
KBio2_004457 [DBID]
KBio2_007025 [DBID]
KBio3_002168 [DBID]
KBioGR_002406 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.9±0.1 g/cm3
Boiling Point: 408.2±14.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 72.4±6.0 kJ/mol
Flash Point: 305.0±15.2 °C
Index of Refraction: 1.483
Molar Refractivity: 84.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 7.09
ACD/LogD (pH 5.5): 5.49
ACD/BCF (pH 5.5): 5616.47
ACD/KOC (pH 5.5): 9981.21
ACD/LogD (pH 7.4): 3.69
ACD/BCF (pH 7.4): 90.10
ACD/KOC (pH 7.4): 160.12
Polar Surface Area: 37 Å2
Polarizability: 33.5±0.5 10-24cm3
Surface Tension: 38.2±3.0 dyne/cm
Molar Volume: 295.8±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) =  7.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  387.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  139.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.45E-006  (Modified Grain method)
    MP  (exp database):  68.5 deg C
    BP  (exp database):  247.5 @ 20 mm Hg deg C
    Subcooled liquid VP: 1.65E-005 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):  0.01429
       log Kow used: 7.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.032676 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Surfactants-anionic-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.98E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.666E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.54  (KowWin est)
  Log Kaw used:  -3.092  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.632
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6867
   Biowin2 (Non-Linear Model)     :   0.4181
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9440  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8287  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7162
   Biowin6 (MITI Non-Linear Model):   0.7537
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9871
 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):  0.0022 Pa (1.65E-005 mm Hg)
  Log Koa (Koawin est  ): 10.632
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00136 
       Octanol/air (Koa) model:  0.0105 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0469 
       Mackay model           :  0.0984 
       Octanol/air (Koa) model:  0.457 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  76.8432 E-12 cm3/molecule-sec
      Half-Life =     0.139 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.670 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): 0.0727 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.193E+004
      Log Koc:  4.077 

 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 = 1.000 (BCF = 10)
       log Kow used: 7.54 (estimated)

 Volatilization from Water:
    Henry LC:  1.98E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      51.23  hours   (2.135 days)
    Half-Life from Model Lake :      699.3  hours   (29.14 days)

 Removal In Wastewater Treatment:
    Total removal:              93.98  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.20  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       0.0377          0.974        1000       
   Water     3.88            360          1000       
   Soil      28.3            720          1000       
   Sediment  67.8            3.24e+003    0          
     Persistence Time: 1.22e+003 hr




                    

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