ChemSpider 2D Image | Allyl cyclohexanevalerate | C14H24O2

Allyl cyclohexanevalerate

  • Molecular FormulaC14H24O2
  • Average mass224.339 Da
  • Monoisotopic mass224.177628 Da
  • ChemSpider ID55336

More details:

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

2-Propen-1-yl cyclohexanepentanoate
2-Propen-1-yl cyclohexanevalerate
2-Propenyl cyclohexanepentanoate
5-Cyclohexylpentanoate d'allyle [French] [ACD/IUPAC Name]
7493-68-7 [RN]
Allyl 5-cyclohexylpentanoate [ACD/IUPAC Name]
ALLYL CYCLOHEXANEPENTANOATE
Allyl cyclohexanevalerate
Allyl-5-cyclohexylpentanoat [German] [ACD/IUPAC Name]
Cyclohexanepentanoic acid, 2-propen-1-yl ester [ACD/Index Name]
More...

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

BWA3BL8KX5 [DBID]
FEMA No. 2027 [DBID]
UNII:BWA3BL8KX5 [DBID]
UNII-BWA3BL8KX5 [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: 300.6±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.1±3.0 kJ/mol
Flash Point: 127.4±12.9 °C
Index of Refraction: 1.461
Molar Refractivity: 66.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.18
ACD/LogD (pH 5.5): 4.81
ACD/BCF (pH 5.5): 2662.65
ACD/KOC (pH 5.5): 9849.98
ACD/LogD (pH 7.4): 4.81
ACD/BCF (pH 7.4): 2662.65
ACD/KOC (pH 7.4): 9849.98
Polar Surface Area: 26 Å2
Polarizability: 26.3±0.5 10-24cm3
Surface Tension: 32.5±3.0 dyne/cm
Molar Volume: 241.6±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) =  5.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  286.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  30.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0035  (Modified Grain method)
    Subcooled liquid VP: 0.00389 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):  0.7193
       log Kow used: 5.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.9148 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.30E-003  atm-m3/mole
   Group Method:   4.99E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.436E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.45  (KowWin est)
  Log Kaw used:  -1.275  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.725
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8149
   Biowin2 (Non-Linear Model)     :   0.9802
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8436  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7530  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7652
   Biowin6 (MITI Non-Linear Model):   0.8559
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3567
 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):  0.519 Pa (0.00389 mm Hg)
  Log Koa (Koawin est  ): 6.725
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.78E-006 
       Octanol/air (Koa) model:  1.3E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000209 
       Mackay model           :  0.000463 
       Octanol/air (Koa) model:  0.000104 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.0650 E-12 cm3/molecule-sec
      Half-Life =     0.248 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.980 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): 0.000336 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2990
      Log Koc:  3.476 

 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 = 3.499 (BCF = 3153)
       log Kow used: 5.45 (estimated)

 Volatilization from Water:
    Henry LC:  0.000499 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      3.286  hours
    Half-Life from Model Lake :      161.4  hours   (6.727 days)

 Removal In Wastewater Treatment:
    Total removal:              88.01  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    85.84  percent
    Total to Air:                1.44  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.45            4.73         1000       
   Water     11              360          1000       
   Soil      57              720          1000       
   Sediment  31.6            3.24e+003    0          
     Persistence Time: 607 hr

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