ChemSpider 2D Image | 1-(1-Adamantyl)-4,4-dimethyl-1-pentanol | C17H30O

1-(1-Adamantyl)-4,4-dimethyl-1-pentanol

  • Molecular FormulaC17H30O
  • Average mass250.419 Da
  • Monoisotopic mass250.229660 Da
  • ChemSpider ID508058

More details:

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

1-(1-Adamantyl)-4,4-dimethyl-1-pentanol
1-(Adamantan-1-yl)-4,4-dimethyl-1-pentanol [ACD/IUPAC Name]
1-(Adamantan-1-yl)-4,4-dimethyl-1-pentanol [German] [ACD/IUPAC Name]
1-(Adamantan-1-yl)-4,4-diméthyl-1-pentanol [French] [ACD/IUPAC Name]
Tricyclo[3.3.1.13,7]decane-1-methanol, α-(3,3-dimethylbutyl)- [ACD/Index Name]
4,4-Dimethyl-1-(adamantyl-1)pentanol-1

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

Density: 1.0±0.1 g/cm3
Boiling Point: 321.0±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 65.2±6.0 kJ/mol
Flash Point: 148.5±9.1 °C
Index of Refraction: 1.520
Molar Refractivity: 76.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.33
ACD/LogD (pH 5.5): 5.19
ACD/BCF (pH 5.5): 5146.16
ACD/KOC (pH 5.5): 15786.00
ACD/LogD (pH 7.4): 5.19
ACD/BCF (pH 7.4): 5146.16
ACD/KOC (pH 7.4): 15786.00
Polar Surface Area: 20 Å2
Polarizability: 30.1±0.5 10-24cm3
Surface Tension: 38.9±3.0 dyne/cm
Molar Volume: 249.9±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) =  5.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  315.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  89.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.18E-005  (Modified Grain method)
    Subcooled liquid VP: 4.89E-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):  1.057
       log Kow used: 5.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.90675 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.15E-005  atm-m3/mole
   Group Method:   5.48E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.679E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.69  (KowWin est)
  Log Kaw used:  -3.056  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.746
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4192
   Biowin2 (Non-Linear Model)     :   0.0534
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3815  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3090  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4686
   Biowin6 (MITI Non-Linear Model):   0.2586
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6539
 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):  0.00652 Pa (4.89E-005 mm Hg)
  Log Koa (Koawin est  ): 8.746
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00046 
       Octanol/air (Koa) model:  0.000137 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0163 
       Mackay model           :  0.0355 
       Octanol/air (Koa) model:  0.0108 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.0491 E-12 cm3/molecule-sec
      Half-Life =     0.324 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.884 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0259 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3554
      Log Koc:  3.551 

 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 = 3.680 (BCF = 4781)
       log Kow used: 5.69 (estimated)

 Volatilization from Water:
    Henry LC:  5.48E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      170.7  hours   (7.112 days)
    Half-Life from Model Lake :       1995  hours   (83.11 days)

 Removal In Wastewater Treatment:
    Total removal:              90.26  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.49  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.16            7.77         1000       
   Water     5.79            900          1000       
   Soil      41.7            1.8e+003     1000       
   Sediment  52.3            8.1e+003     0          
     Persistence Time: 2.09e+003 hr

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