ChemSpider 2D Image | (1S,5R)-2-(2-Hydroxyethyl)-5-(2-hydroxy-2-propanyl)-2-cyclohexen-1-ol | C11H20O3

(1S,5R)-2-(2-Hydroxyethyl)-5-(2-hydroxy-2-propanyl)-2-cyclohexen-1-ol

  • Molecular FormulaC11H20O3
  • Average mass200.275 Da
  • Monoisotopic mass200.141251 Da
  • ChemSpider ID2299736

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(1S,5R)-2-(2-Hydroxyethyl)-5-(2-hydroxy-2-propanyl)-2-cyclohexen-1-ol [ACD/IUPAC Name]
(1S,5R)-2-(2-Hydroxyethyl)-5-(2-hydroxy-2-propanyl)-2-cyclohexen-1-ol [German] [ACD/IUPAC Name]
(1S,5R)-2-(2-Hydroxyéthyl)-5-(2-hydroxy-2-propanyl)-2-cyclohexén-1-ol [French] [ACD/IUPAC Name]
1-Cyclohexene-1-ethanol, 6-hydroxy-4-(1-hydroxy-1-methylethyl)-, (4R,6S)- [ACD/Index Name]
1-Cyclohexene-1-ethanol, 6-hydroxy-4-(1-hydroxy-1-methylethyl)-, (4R-trans)-
103079-06-7 [RN]
127913-03-5 [RN]
6-hydroxy-4-(1-hydroxy-1-methylethyl)-1-cyclohexene-1-ethanol
6-HYDROXY-4-(1-HYDROXY-ISOPROPYL)-1-CYCLOHEXENE-1-ETHANOL

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

CO 1408 [DBID]
CO-1408 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 339.1±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 67.5±6.0 kJ/mol
Flash Point: 160.9±19.7 °C
Index of Refraction: 1.531
Molar Refractivity: 54.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.05
ACD/LogD (pH 5.5): 0.74
ACD/BCF (pH 5.5): 2.15
ACD/KOC (pH 5.5): 60.17
ACD/LogD (pH 7.4): 0.74
ACD/BCF (pH 7.4): 2.15
ACD/KOC (pH 7.4): 60.17
Polar Surface Area: 61 Å2
Polarizability: 21.7±0.5 10-24cm3
Surface Tension: 48.9±3.0 dyne/cm
Molar Volume: 177.1±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) =  1.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  337.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  103.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.88E-007  (Modified Grain method)
    Subcooled liquid VP: 2.82E-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):  3912
       log Kow used: 1.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.0995e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.80E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.287E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.23  (KowWin est)
  Log Kaw used:  -5.941  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.171
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7857
   Biowin2 (Non-Linear Model)     :   0.6631
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8644  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6642  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6764
   Biowin6 (MITI Non-Linear Model):   0.5724
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4256
 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):  0.000376 Pa (2.82E-006 mm Hg)
  Log Koa (Koawin est  ): 7.171
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00798 
       Octanol/air (Koa) model:  3.64E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.224 
       Mackay model           :  0.39 
       Octanol/air (Koa) model:  0.000291 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 115.5900 E-12 cm3/molecule-sec
      Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.110 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.307 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10.31
      Log Koc:  1.013 

 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 = 0.244 (BCF = 1.755)
       log Kow used: 1.23 (estimated)

 Volatilization from Water:
    Henry LC:  2.8E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.959E+004  hours   (1233 days)
    Half-Life from Model Lake :  3.23E+005  hours   (1.346E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       0.0602          0.497        1000       
   Water     40.7            360          1000       
   Soil      59.2            720          1000       
   Sediment  0.0864          3.24e+003    0          
     Persistence Time: 384 hr

Click to predict properties on the Chemicalize site


Advertisement