ChemSpider 2D Image | 1-Methylcyclohexyl myristate | C21H40O2

1-Methylcyclohexyl myristate

  • Molecular FormulaC21H40O2
  • Average mass324.541 Da
  • Monoisotopic mass324.302826 Da
  • ChemSpider ID2288921

More details:






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

1-Methylcyclohexyl myristate [ACD/IUPAC Name]
1-Methylcyclohexylmyristat [German] [ACD/IUPAC Name]
298-369-8 [EINECS]
Myristate de 1-méthylcyclohexyle [French] [ACD/IUPAC Name]
Tetradecanoic acid, 1-methylcyclohexyl ester [ACD/Index Name]
1-METHYLCYCLOHEXYL TETRADECANOATE
93803-94-2 [RN]
methylcyclohexyl myristate

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.9±0.1 g/cm3
Boiling Point: 371.1±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.8±3.0 kJ/mol
Flash Point: 194.3±6.6 °C
Index of Refraction: 1.465
Molar Refractivity: 99.1±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 1
ACD/LogP: 9.15
ACD/LogD (pH 5.5): 8.96
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 1775047.13
ACD/LogD (pH 7.4): 8.96
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 1775047.13
Polar Surface Area: 26 Å2
Polarizability: 39.3±0.5 10-24cm3
Surface Tension: 33.7±5.0 dyne/cm
Molar Volume: 358.5±5.0 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) =  8.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  371.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  114.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.32E-006  (Modified Grain method)
    Subcooled liquid VP: 4.11E-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):  0.0001852
       log Kow used: 8.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0010422 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.27E-002  atm-m3/mole
   Group Method:   6.89E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.227E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.99  (KowWin est)
  Log Kaw used:  -0.285  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.275
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6917
   Biowin2 (Non-Linear Model)     :   0.9309
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7084  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7241  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8504
   Biowin6 (MITI Non-Linear Model):   0.9150
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0914
 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):  0.00548 Pa (4.11E-005 mm Hg)
  Log Koa (Koawin est  ): 9.275
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000547 
       Octanol/air (Koa) model:  0.000462 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0194 
       Mackay model           :  0.042 
       Octanol/air (Koa) model:  0.0357 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.0352 E-12 cm3/molecule-sec
      Half-Life =     0.464 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.572 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0307 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.776E+005
      Log Koc:  5.249 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.104E-003  L/mol-sec
  Kb Half-Life at pH 8:       3.092  years  
  Kb Half-Life at pH 7:      30.917  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.585 (BCF = 3.842)
       log Kow used: 8.99 (estimated)

 Volatilization from Water:
    Henry LC:  0.00689 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.991  hours
    Half-Life from Model Lake :      172.8  hours   (7.199 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.147           11.1         1000       
   Water     1.9             900          1000       
   Soil      28.1            1.8e+003     1000       
   Sediment  69.9            8.1e+003     0          
     Persistence Time: 3.11e+003 hr




                    

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