ChemSpider 2D Image | Allyl cyclohexanecaproate | C15H26O2

Allyl cyclohexanecaproate

  • Molecular FormulaC15H26O2
  • Average mass238.366 Da
  • Monoisotopic mass238.193283 Da
  • ChemSpider ID55335

More details:






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

2-Propen-1-yl cyclohexanecaproate
2-Propen-1-yl cyclohexanehexanoate
2-Propenyl cyclohexanehexanoate
6-Cyclohexylhexanoate d'allyle [French] [ACD/IUPAC Name]
7493-66-5 [RN]
Allyl 6-cyclohexanehexanoate
Allyl 6-cyclohexylhexanoate [ACD/IUPAC Name]
Allyl cyclohexanecaproate
ALLYL CYCLOHEXANEHEXANOATE
ALLYL CYCLOHEXYL HEXANOATE
More...

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

SPW8K04M0V [DBID]
FEMA No. 2025 [DBID]
NSC8255 [DBID]
UNII:SPW8K04M0V [DBID]
UNII-SPW8K04M0V [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: 317.4±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.9±3.0 kJ/mol
Flash Point: 136.3±12.9 °C
Index of Refraction: 1.462
Molar Refractivity: 70.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.71
ACD/LogD (pH 5.5): 5.20
ACD/BCF (pH 5.5): 5307.79
ACD/KOC (pH 5.5): 16139.32
ACD/LogD (pH 7.4): 5.20
ACD/BCF (pH 7.4): 5307.79
ACD/KOC (pH 7.4): 16139.32
Polar Surface Area: 26 Å2
Polarizability: 28.1±0.5 10-24cm3
Surface Tension: 32.5±3.0 dyne/cm
Molar Volume: 258.1±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) =  5.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  301.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  48.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00108  (Modified Grain method)
    Subcooled liquid VP: 0.00176 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):  0.23
       log Kow used: 5.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.89935 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.73E-003  atm-m3/mole
   Group Method:   7.05E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.473E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.94  (KowWin est)
  Log Kaw used:  -1.150  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.090
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8082
   Biowin2 (Non-Linear Model)     :   0.9760
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8126  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7328  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7729
   Biowin6 (MITI Non-Linear Model):   0.8589
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3827
 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):  0.235 Pa (0.00176 mm Hg)
  Log Koa (Koawin est  ): 7.090
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.28E-005 
       Octanol/air (Koa) model:  3.02E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000462 
       Mackay model           :  0.00102 
       Octanol/air (Koa) model:  0.000242 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.4781 E-12 cm3/molecule-sec
      Half-Life =     0.240 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.886 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.000742 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5514
      Log Koc:  3.741 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.798E-001  L/mol-sec
  Kb Half-Life at pH 8:      44.625  days   
  Kb Half-Life at pH 7:       1.222  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.877 (BCF = 7531)
       log Kow used: 5.94 (estimated)

 Volatilization from Water:
    Henry LC:  0.000705 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.858  hours
    Half-Life from Model Lake :      160.6  hours   (6.693 days)

 Removal In Wastewater Treatment:
    Total removal:              92.01  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.58  percent
    Total to Air:                0.67  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.313           4.61         1000       
   Water     7.35            360          1000       
   Soil      43.2            720          1000       
   Sediment  49.1            3.24e+003    0          
     Persistence Time: 801 hr




                    

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