ChemSpider 2D Image | 2-{[(1R,2S,5R)-2-Isopropyl-5-methylcyclohexyl]oxy}ethanol | C12H24O2

2-{[(1R,2S,5R)-2-Isopropyl-5-methylcyclohexyl]oxy}ethanol

  • Molecular FormulaC12H24O2
  • Average mass200.318 Da
  • Monoisotopic mass200.177628 Da
  • ChemSpider ID8395343

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

2-{[(1R,2S,5R)-2-Isopropyl-5-methylcyclohexyl]oxy}ethanol [ACD/IUPAC Name]
2-{[(1R,2S,5R)-2-Isopropyl-5-methylcyclohexyl]oxy}ethanol [German] [ACD/IUPAC Name]
2-{[(1R,2S,5R)-2-Isopropyl-5-méthylcyclohexyl]oxy}éthanol [French] [ACD/IUPAC Name]
38618-23-4 [RN]
75443-64-0 [RN]
Ethanol, 2-[[(1R,2S,5R)-5-methyl-2-(1-methylethyl)cyclohexyl]oxy]- [ACD/Index Name]
2-(((1R,2S,5R)-2-Isopropyl-5-methylcyclohexyl)oxy)ethanol
2-(L-MENTHOXY)ETHANOL
2-(MENTHOXY)ETHANOL
2-[(1R,2S,5R)-2-isopropyl-5-methylcyclohexoxy]ethanol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

5ZWW23169H [DBID]
KCP993E27T [DBID]
UNII:KCP993E27T [DBID]
UNII:5ZWW23169H [DBID]
UNII-5ZWW23169H [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: 261.0±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 57.9±6.0 kJ/mol
Flash Point: 89.1±12.7 °C
Index of Refraction: 1.460
Molar Refractivity: 58.7±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.13
ACD/LogD (pH 5.5): 3.16
ACD/BCF (pH 5.5): 148.13
ACD/KOC (pH 5.5): 1245.54
ACD/LogD (pH 7.4): 3.16
ACD/BCF (pH 7.4): 148.13
ACD/KOC (pH 7.4): 1245.54
Polar Surface Area: 29 Å2
Polarizability: 23.3±0.5 10-24cm3
Surface Tension: 32.1±5.0 dyne/cm
Molar Volume: 214.4±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) =  3.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  277.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  33.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000463  (Modified Grain method)
    Subcooled liquid VP: 0.000554 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):  313.4
       log Kow used: 3.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1915.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.36E-007  atm-m3/mole
   Group Method:   5.48E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.894E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.11  (KowWin est)
  Log Kaw used:  -5.016  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.126
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4635
   Biowin2 (Non-Linear Model)     :   0.1046
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9078  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6784  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4247
   Biowin6 (MITI Non-Linear Model):   0.2276
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1173
 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):  0.0739 Pa (0.000554 mm Hg)
  Log Koa (Koawin est  ): 8.126
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.06E-005 
       Octanol/air (Koa) model:  3.28E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00146 
       Mackay model           :  0.00324 
       Octanol/air (Koa) model:  0.00262 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.7446 E-12 cm3/molecule-sec
      Half-Life =     0.250 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.003 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00235 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  23.67
      Log Koc:  1.374 

 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 = 1.692 (BCF = 49.23)
       log Kow used: 3.11 (estimated)

 Volatilization from Water:
    Henry LC:  5.48E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.512E+004  hours   (630.1 days)
    Half-Life from Model Lake : 1.651E+005  hours   (6879 days)

 Removal In Wastewater Treatment:
    Total removal:               6.74  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.61  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       0.355           6            1000       
   Water     21.9            360          1000       
   Soil      77.3            720          1000       
   Sediment  0.451           3.24e+003    0          
     Persistence Time: 546 hr

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