ChemSpider 2D Image | Cooling agent 1 | C14H28O3

Cooling agent 1

  • Molecular FormulaC14H28O3
  • Average mass244.370 Da
  • Monoisotopic mass244.203842 Da
  • ChemSpider ID8010432

  • defined stereocentres - 3 of 4 defined stereocentres

More details:

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

1,2-Propanediol, 2-methyl-3-[[(1R,2S,5R)-5-methyl-2-(1-methylethyl)cyclohexyl]oxy]- [ACD/Index Name]
15434665 [Beilstein]
195863-84-4 [RN]
2-Methyl-3-[[(1R,2S,5R)-5-methyl-2-(1-methylethyl)cyclohexyl]oxy]-1,2-propanediol
3-(L-Menthoxy)-2-methylpropane-1,2-diol [ACD/IUPAC Name]
3-{[(1R,2S,5R)-2-Isopropyl-5-methylcyclohexyl]oxy}-2-methyl-1,2-propandiol [German] [ACD/IUPAC Name]
3-{[(1R,2S,5R)-2-Isopropyl-5-methylcyclohexyl]oxy}-2-methyl-1,2-propanediol [ACD/IUPAC Name]
3-{[(1R,2S,5R)-2-Isopropyl-5-méthylcyclohexyl]oxy}-2-méthyl-1,2-propanediol [French] [ACD/IUPAC Name]
Cooling agent 1
L6TJ AY1&1 BO1XQ1&1Q D1 &&(1R,2S,5R)- Form [WLN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

649M1Y2P72 [DBID]
UNII:649M1Y2P72 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.0±0.1 g/cm3
    Boiling Point: 371.5±22.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 71.6±6.0 kJ/mol
    Flash Point: 178.5±22.3 °C
    Index of Refraction: 1.480
    Molar Refractivity: 69.6±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.97
    ACD/LogD (pH 5.5): 3.31
    ACD/BCF (pH 5.5): 193.19
    ACD/KOC (pH 5.5): 1506.29
    ACD/LogD (pH 7.4): 3.31
    ACD/BCF (pH 7.4): 193.19
    ACD/KOC (pH 7.4): 1506.29
    Polar Surface Area: 50 Å2
    Polarizability: 27.6±0.5 10-24cm3
    Surface Tension: 36.9±5.0 dyne/cm
    Molar Volume: 245.0±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) =  2.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  334.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  92.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.64E-006  (Modified Grain method)
    Subcooled liquid VP: 7.46E-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):  81.61
       log Kow used: 2.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11784 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.52E-008  atm-m3/mole
   Group Method:   1.34E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.462E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.92  (KowWin est)
  Log Kaw used:  -6.207  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.127
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2586
   Biowin2 (Non-Linear Model)     :   0.0110
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5983  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4614  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3617
   Biowin6 (MITI Non-Linear Model):   0.1115
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2965
 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):  0.000995 Pa (7.46E-006 mm Hg)
  Log Koa (Koawin est  ): 9.127
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00302 
       Octanol/air (Koa) model:  0.000329 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0982 
       Mackay model           :  0.194 
       Octanol/air (Koa) model:  0.0256 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  66.4451 E-12 cm3/molecule-sec
      Half-Life =     0.161 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.932 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.146 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 1.548 (BCF = 35.32)
       log Kow used: 2.92 (estimated)

 Volatilization from Water:
    Henry LC:  1.52E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.022E+004  hours   (2509 days)
    Half-Life from Model Lake :  6.57E+005  hours   (2.738E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               5.07  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.95  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       0.0734          3.86         1000       
   Water     16              900          1000       
   Soil      83.6            1.8e+003     1000       
   Sediment  0.306           8.1e+003     0          
     Persistence Time: 1.34e+003 hr

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