ChemSpider 2D Image | 1-Methylcyclohexyl stearate | C25H48O2

1-Methylcyclohexyl stearate

  • Molecular FormulaC25H48O2
  • Average mass380.647 Da
  • Monoisotopic mass380.365417 Da
  • ChemSpider ID2285837

More details:






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

1-Methylcyclohexyl stearate [ACD/IUPAC Name]
1-Methylcyclohexylstearat [German] [ACD/IUPAC Name]
275-976-6 [EINECS]
Octadecanoic acid, 1-methylcyclohexyl ester [ACD/Index Name]
Stéarate de 1-méthylcyclohexyle [French] [ACD/IUPAC Name]
1-METHYLCYCLOHEXYL OCTADECANOATE
71750-44-2 [RN]
methylcyclohexyl stearate

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

Density: 0.9±0.1 g/cm3
Boiling Point: 422.2±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.6±3.0 kJ/mol
Flash Point: 232.4±7.4 °C
Index of Refraction: 1.468
Molar Refractivity: 117.6±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 1
ACD/LogP: 11.28
ACD/LogD (pH 5.5): 10.48
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 10000000.00
ACD/LogD (pH 7.4): 10.48
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 10000000.00
Polar Surface Area: 26 Å2
Polarizability: 46.6±0.5 10-24cm3
Surface Tension: 34.3±5.0 dyne/cm
Molar Volume: 423.2±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) =  10.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  417.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  144.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.92E-007  (Modified Grain method)
    Subcooled liquid VP: 3.08E-006 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):  1.781e-006
       log Kow used: 10.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.6921e-006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.94E-002  atm-m3/mole
   Group Method:   2.74E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.400E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  10.95  (KowWin est)
  Log Kaw used:  0.207  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.743
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6650
   Biowin2 (Non-Linear Model)     :   0.8586
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5844  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6431  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8811
   Biowin6 (MITI Non-Linear Model):   0.9224
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0126
 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):  0.000411 Pa (3.08E-006 mm Hg)
  Log Koa (Koawin est  ): 10.743
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00731 
       Octanol/air (Koa) model:  0.0136 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.209 
       Mackay model           :  0.369 
       Octanol/air (Koa) model:  0.521 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.6874 E-12 cm3/molecule-sec
      Half-Life =     0.373 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.474 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.289 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.055E+006
      Log Koc:  6.313 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 10.95 (estimated)

 Volatilization from Water:
    Henry LC:  0.0274 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.033  hours
    Half-Life from Model Lake :      185.8  hours   (7.74 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.111           8.95         1000       
   Water     1.87            900          1000       
   Soil      29.1            1.8e+003     1000       
   Sediment  68.9            8.1e+003     0          
     Persistence Time: 3.17e+003 hr




                    

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