ChemSpider 2D Image | 2-CYCLOHEXYLGLYCERIN | C9H18O3

2-CYCLOHEXYLGLYCERIN

  • Molecular FormulaC9H18O3
  • Average mass174.237 Da
  • Monoisotopic mass174.125595 Da
  • ChemSpider ID74487

More details:

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

1,3-Propanediol, 2-(cyclohexyloxy)- [ACD/Index Name]
187728-41-2 [RN]
2-(Cyclohexyloxy)-1,3-propandiol [German] [ACD/IUPAC Name]
2-(Cyclohexyloxy)-1,3-propanediol [ACD/IUPAC Name]
2-(Cyclohexyloxy)-1,3-propanediol [French] [ACD/IUPAC Name]
2-CYCLOHEXYLGLYCERIN
1,2-Propanediol, 3-cyclohexyloxy-
10356-76-0 [RN]
1-Cyclohexyl glycerol ether
2-(cyclohexoxy)propane-1,3-diol
More...

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

X85SZA4C7Y [DBID]
BRN 1853520 [DBID]
NSC 26621 [DBID]
UNII:X85SZA4C7Y [DBID]
UNII-X85SZA4C7Y [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: 321.9±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 65.3±6.0 kJ/mol
Flash Point: 148.5±22.3 °C
Index of Refraction: 1.487
Molar Refractivity: 46.4±0.4 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.98
ACD/LogD (pH 5.5): 0.80
ACD/BCF (pH 5.5): 2.37
ACD/KOC (pH 5.5): 64.48
ACD/LogD (pH 7.4): 0.80
ACD/BCF (pH 7.4): 2.37
ACD/KOC (pH 7.4): 64.48
Polar Surface Area: 50 Å2
Polarizability: 18.4±0.5 10-24cm3
Surface Tension: 42.0±5.0 dyne/cm
Molar Volume: 161.5±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) =  1.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  298.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  57.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.15E-005  (Modified Grain method)
    Subcooled liquid VP: 8.28E-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):  1748
       log Kow used: 1.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.69E-009  atm-m3/mole
   Group Method:   2.13E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.443E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.79  (KowWin est)
  Log Kaw used:  -6.821  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.611
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6347
   Biowin2 (Non-Linear Model)     :   0.3409
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1254  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8455  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6768
   Biowin6 (MITI Non-Linear Model):   0.7701
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1699
 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):  0.011 Pa (8.28E-005 mm Hg)
  Log Koa (Koawin est  ): 8.611
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000272 
       Octanol/air (Koa) model:  0.0001 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00972 
       Mackay model           :  0.0213 
       Octanol/air (Koa) model:  0.00795 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.1943 E-12 cm3/molecule-sec
      Half-Life =     0.209 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.507 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0155 (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 = 0.676 (BCF = 4.742)
       log Kow used: 1.79 (estimated)

 Volatilization from Water:
    Henry LC:  3.69E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.094E+005  hours   (8727 days)
    Half-Life from Model Lake : 2.285E+006  hours   (9.521E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.09  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.00  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       0.0653          5.01         1000       
   Water     26.4            360          1000       
   Soil      73.5            720          1000       
   Sediment  0.0761          3.24e+003    0          
     Persistence Time: 635 hr

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