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ChemSpider 2D Image | 12-(2-Cyclopenten-1-yl)-2-dodecanone | C17H30O

12-(2-Cyclopenten-1-yl)-2-dodecanone

  • Molecular FormulaC17H30O
  • Average mass250.419 Da
  • Monoisotopic mass250.229660 Da
  • ChemSpider ID213140

More details:

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

(+)-12-(2-cyclopenten-1-yl)-2-dodecanone
12-(2-Cyclopenten-1-yl)-2-dodecanon [German] [ACD/IUPAC Name]
12-(2-Cyclopenten-1-yl)-2-dodecanone [ACD/IUPAC Name]
12-(2-Cyclopentén-1-yl)-2-dodécanone [French] [ACD/IUPAC Name]
2-Dodecanone, 12-(2-cyclopenten-1-yl)- [ACD/Index Name]
12-(CYCLOPENT-2-EN-1-YL)DODECAN-2-ONE
6938-16-5 [RN]
81662-72-8 [RN]

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

C15464 [DBID]
NSC53904 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 343.5±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 58.7±3.0 kJ/mol
Flash Point: 128.3±6.1 °C
Index of Refraction: 1.468
Molar Refractivity: 78.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 6.16
ACD/LogD (pH 5.5): 5.60
ACD/BCF (pH 5.5): 10584.62
ACD/KOC (pH 5.5): 26451.60
ACD/LogD (pH 7.4): 5.60
ACD/BCF (pH 7.4): 10584.62
ACD/KOC (pH 7.4): 26451.60
Polar Surface Area: 17 Å2
Polarizability: 31.1±0.5 10-24cm3
Surface Tension: 33.6±3.0 dyne/cm
Molar Volume: 281.8±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) =  6.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  326.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  73.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000317  (Modified Grain method)
    Subcooled liquid VP: 0.00091 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):  0.1104
       log Kow used: 6.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.12408 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.01E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.462E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.24  (KowWin est)
  Log Kaw used:  -1.384  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.624
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6352
   Biowin2 (Non-Linear Model)     :   0.2689
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6233  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4642  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6437
   Biowin6 (MITI Non-Linear Model):   0.6994
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2769
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.121 Pa (0.00091 mm Hg)
  Log Koa (Koawin est  ): 7.624
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.47E-005 
       Octanol/air (Koa) model:  1.03E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000892 
       Mackay model           :  0.00197 
       Octanol/air (Koa) model:  0.000826 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  76.6664 E-12 cm3/molecule-sec
      Half-Life =     0.140 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.674 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): 0.00143 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.118E+004
      Log Koc:  4.048 

 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 = 2.604 (BCF = 402.2)
       log Kow used: 6.24 (estimated)

 Volatilization from Water:
    Henry LC:  0.00101 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.532  hours
    Half-Life from Model Lake :      160.3  hours   (6.68 days)

 Removal In Wastewater Treatment:
    Total removal:              93.03  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.79  percent
    Total to Air:                0.47  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0239          0.975        1000       
   Water     3.02            900          1000       
   Soil      37.4            1.8e+003     1000       
   Sediment  59.5            8.1e+003     0          
     Persistence Time: 2.31e+003 hr

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