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Search term: MF = 'C_{14}H_{24}O_{2}'

ChemSpider 2D Image | 1,3-Dihydroxyethyl adamantane | C14H24O2

1,3-Dihydroxyethyl adamantane

  • Molecular FormulaC14H24O2
  • Average mass224.339 Da
  • Monoisotopic mass224.177628 Da
  • ChemSpider ID2107739

More details:






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

1,3-Dihydroxyethyl adamantane
2-(3-(2-HYDROXY-ETHYL)-ADAMANTAN-1-YL)-ETHANOL
2,2'-Tricyclo[3.3.1.13,7]decan-1,3-diyldiethanol [German] [ACD/IUPAC Name]
2,2'-Tricyclo[3.3.1.13,7]decane-1,3-diyldiethanol [ACD/IUPAC Name]
2,2'-Tricyclo[3.3.1.13,7]décane-1,3-diyldiéthanol [French] [ACD/IUPAC Name]
MFCD00193074 [MDL number]
Tricyclo[3.3.1.13,7]decane-1,3-diethanol [ACD/Index Name]
1,3-Adamantanediethanol
1,3-Bis(2-hydroxyethyl)adamantane
1,3-Bis(2-hydroxyethyl)adamantine
More...

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

CBDivE_014522 [DBID]
IFLab1_000039 [DBID]
IFLab2_000001 [DBID]
ZINC00188955 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 351.2±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 69.0±6.0 kJ/mol
Flash Point: 163.5±13.6 °C
Index of Refraction: 1.553
Molar Refractivity: 63.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.23
ACD/LogD (pH 5.5): 2.36
ACD/BCF (pH 5.5): 36.86
ACD/KOC (pH 5.5): 460.20
ACD/LogD (pH 7.4): 2.36
ACD/BCF (pH 7.4): 36.86
ACD/KOC (pH 7.4): 460.20
Polar Surface Area: 40 Å2
Polarizability: 25.3±0.5 10-24cm3
Surface Tension: 56.4±3.0 dyne/cm
Molar Volume: 199.1±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) =  3.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  343.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  112.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.56E-007  (Modified Grain method)
    Subcooled liquid VP: 4.04E-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):  49.31
       log Kow used: 3.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  286.93 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.36E-007  atm-m3/mole
   Group Method:   1.12E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.329E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.30  (KowWin est)
  Log Kaw used:  -4.862  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.162
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5903
   Biowin2 (Non-Linear Model)     :   0.1998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5991  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4761  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8431
   Biowin6 (MITI Non-Linear Model):   0.8499
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1041
 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):  0.000539 Pa (4.04E-006 mm Hg)
  Log Koa (Koawin est  ): 8.162
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00557 
       Octanol/air (Koa) model:  3.56E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.167 
       Mackay model           :  0.308 
       Octanol/air (Koa) model:  0.00284 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.8463 E-12 cm3/molecule-sec
      Half-Life =     0.398 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.781 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.238 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  47.3
      Log Koc:  1.675 

 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 = 1.843 (BCF = 69.71)
       log Kow used: 3.30 (estimated)

 Volatilization from Water:
    Henry LC:  3.36E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2612  hours   (108.8 days)
    Half-Life from Model Lake : 2.861E+004  hours   (1192 days)

 Removal In Wastewater Treatment:
    Total removal:               9.24  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.07  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.312           9.56         1000       
   Water     17.3            900          1000       
   Soil      81.6            1.8e+003     1000       
   Sediment  0.784           8.1e+003     0          
     Persistence Time: 1.14e+003 hr




                    

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