ChemSpider 2D Image | NECTARYL | C15H24O

NECTARYL

  • Molecular FormulaC15H24O
  • Average mass220.350 Da
  • Monoisotopic mass220.182709 Da
  • ChemSpider ID153032

More details:

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

2-(2-(4-Methyl-3-cyclohexen-1-yl)propyl)cyclopentanone
2-(p-Menth-1-en-9-yl)cyclopentan-1-one
2-[2-(4-Methyl-3-cyclohexen-1-yl)propyl]cyclopentanon [German] [ACD/IUPAC Name]
2-[2-(4-Methyl-3-cyclohexen-1-yl)propyl]cyclopentanone [ACD/IUPAC Name]
2-[2-(4-Méthyl-3-cyclohexén-1-yl)propyl]cyclopentanone [French] [ACD/IUPAC Name]
95962-14-4 [RN]
Cyclopentanone, 2-(2-(4-methyl-3-cyclohexen-1-yl)propyl)-
Cyclopentanone, 2-[2-(4-methyl-3-cyclohexen-1-yl)propyl]- [ACD/Index Name]
NECTARYL
2-(p-Menthen-1-ene-9-yl)cyclopentan-1-one
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 318.2±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.0±3.0 kJ/mol
Flash Point: 132.3±14.2 °C
Index of Refraction: 1.492
Molar Refractivity: 67.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.26
ACD/LogD (pH 5.5): 4.20
ACD/BCF (pH 5.5): 918.75
ACD/KOC (pH 5.5): 4598.94
ACD/LogD (pH 7.4): 4.20
ACD/BCF (pH 7.4): 918.75
ACD/KOC (pH 7.4): 4598.94
Polar Surface Area: 17 Å2
Polarizability: 26.6±0.5 10-24cm3
Surface Tension: 33.2±3.0 dyne/cm
Molar Volume: 231.1±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) =  5.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  308.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  68.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000923  (Modified Grain method)
    Subcooled liquid VP: 0.00236 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):  1.655
       log Kow used: 5.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.78 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.00E-004  atm-m3/mole
   Group Method:   2.03E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.617E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.05  (KowWin est)
  Log Kaw used:  -1.911  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.961
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6495
   Biowin2 (Non-Linear Model)     :   0.3605
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6897  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5076  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3233
   Biowin6 (MITI Non-Linear Model):   0.1908
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5695
 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):  0.315 Pa (0.00236 mm Hg)
  Log Koa (Koawin est  ): 6.961
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.53E-006 
       Octanol/air (Koa) model:  2.24E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000344 
       Mackay model           :  0.000762 
       Octanol/air (Koa) model:  0.000179 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 109.6346 E-12 cm3/molecule-sec
      Half-Life =     0.098 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.171 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000553 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2826
      Log Koc:  3.451 

 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 = 3.192 (BCF = 1555)
       log Kow used: 5.05 (estimated)

 Volatilization from Water:
    Henry LC:  2.03E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      44.33  hours   (1.847 days)
    Half-Life from Model Lake :      608.1  hours   (25.34 days)

 Removal In Wastewater Treatment:
    Total removal:              79.30  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    78.43  percent
    Total to Air:                0.18  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0185          0.502        1000       
   Water     10.8            900          1000       
   Soil      61.8            1.8e+003     1000       
   Sediment  27.4            8.1e+003     0          
     Persistence Time: 1.4e+003 hr

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