ChemSpider 2D Image | 2-Isopropyl-2-adamantanol | C13H22O

2-Isopropyl-2-adamantanol

  • Molecular FormulaC13H22O
  • Average mass194.313 Da
  • Monoisotopic mass194.167068 Da
  • ChemSpider ID10785974

More details:






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

2-Isopropyl-2-adamantanol [ACD/IUPAC Name]
2-Isopropyl-2-adamantanol [German] [ACD/IUPAC Name]
2-Isopropyl-2-adamantanol [French] [ACD/IUPAC Name]
Tricyclo[3.3.1.13,7]decan-2-ol, 2-(1-methylethyl)- [ACD/Index Name]
1-[4-(benzenesulfonyl)phenyl]ethanone
1-[4-(benzenesulfonyl)phenyl]ethanone;1-(4-(Phenylsulfonyl)phenyl)ethanone
2-(propan-2-yl)adamantan-2-ol
2-(Propan-2-yl)tricyclo[3.3.1.13,7]decan-2-ol
2-i-Propyl-2-adamantanol
2-isoipropyl-2-adaMantanol
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.0±0.1 g/cm3
    Boiling Point: 279.6±8.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 60.2±6.0 kJ/mol
    Flash Point: 116.7±10.9 °C
    Index of Refraction: 1.528
    Molar Refractivity: 57.6±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 3.60
    ACD/LogD (pH 5.5): 3.32
    ACD/BCF (pH 5.5): 194.71
    ACD/KOC (pH 5.5): 1514.80
    ACD/LogD (pH 7.4): 3.32
    ACD/BCF (pH 7.4): 194.71
    ACD/KOC (pH 7.4): 1514.80
    Polar Surface Area: 20 Å2
    Polarizability: 22.8±0.5 10-24cm3
    Surface Tension: 38.4±3.0 dyne/cm
    Molar Volume: 187.0±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) =  3.76
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  257.98  (Adapted Stein & Brown method)
        Melting Pt (deg C):  55.81  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.000999  (Modified Grain method)
        Subcooled liquid VP: 0.00193 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):  92.91
           log Kow used: 3.76 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  41.908 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   6.92E-006  atm-m3/mole
       Group Method:   8.88E-007  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  2.749E-006 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.76  (KowWin est)
      Log Kaw used:  -3.548  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  7.308
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.4711
       Biowin2 (Non-Linear Model)     :   0.1864
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.5576  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.4139  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.3002
       Biowin6 (MITI Non-Linear Model):   0.1109
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.2654
     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):  0.257 Pa (0.00193 mm Hg)
      Log Koa (Koawin est  ): 7.308
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.17E-005 
           Octanol/air (Koa) model:  4.99E-006 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.000421 
           Mackay model           :  0.000932 
           Octanol/air (Koa) model:  0.000399 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  44.4382 E-12 cm3/molecule-sec
          Half-Life =     0.241 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     2.888 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.000676 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  412.3
          Log Koc:  2.615 
    
     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 = 2.196 (BCF = 157)
           log Kow used: 3.76 (estimated)
    
     Volatilization from Water:
        Henry LC:  8.88E-007 atm-m3/mole  (estimated by Group SAR Method)
        Half-Life from Model River:      920.5  hours   (38.35 days)
        Half-Life from Model Lake : 1.016E+004  hours   (423.3 days)
    
     Removal In Wastewater Treatment:
        Total removal:              20.45  percent
        Total biodegradation:        0.24  percent
        Total sludge adsorption:    20.17  percent
        Total to Air:                0.04  percent
          (using 10000 hr Bio P,A,S)
    
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       0.231           5.78         1000       
       Water     17.4            900          1000       
       Soil      80.1            1.8e+003     1000       
       Sediment  2.33            8.1e+003     0          
         Persistence Time: 1.09e+003 hr
    
    
    
    
                        

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