ChemSpider 2D Image | 1-(Adamantan-1-ylmethoxy)-3-(dipropylamino)-2-propanol | C20H37NO2

1-(Adamantan-1-ylmethoxy)-3-(dipropylamino)-2-propanol

  • Molecular FormulaC20H37NO2
  • Average mass323.513 Da
  • Monoisotopic mass323.282440 Da
  • ChemSpider ID12263296

More details:

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

1-(Adamantan-1-ylmethoxy)-3-(dipropylamino)-2-propanol [ACD/IUPAC Name]
1-(Adamantan-1-ylmethoxy)-3-(dipropylamino)-2-propanol [German] [ACD/IUPAC Name]
1-(Adamantan-1-ylméthoxy)-3-(dipropylamino)-2-propanol [French] [ACD/IUPAC Name]
1-(Adamantan-1-ylmethoxy)-3-(dipropylamino)propan-2-ol
2-Propanol, 1-(dipropylamino)-3-(tricyclo[3.3.1.13,7]dec-1-ylmethoxy)- [ACD/Index Name]
1-(Adamantan-1-ylmethoxy)-3-dipropylamino-propan-2-ol

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

Density: 1.0±0.1 g/cm3
Boiling Point: 430.3±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 79.2±6.0 kJ/mol
Flash Point: 214.0±24.6 °C
Index of Refraction: 1.517
Molar Refractivity: 95.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 5.48
ACD/LogD (pH 5.5): 1.88
ACD/BCF (pH 5.5): 3.23
ACD/KOC (pH 5.5): 12.28
ACD/LogD (pH 7.4): 3.38
ACD/BCF (pH 7.4): 101.79
ACD/KOC (pH 7.4): 387.15
Polar Surface Area: 33 Å2
Polarizability: 37.8±0.5 10-24cm3
Surface Tension: 42.0±3.0 dyne/cm
Molar Volume: 315.3±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) =  4.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  387.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  137.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.05E-008  (Modified Grain method)
    Subcooled liquid VP: 4.17E-007 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):  21.79
       log Kow used: 4.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  33.201 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.25E-010  atm-m3/mole
   Group Method:   1.81E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.958E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.24  (KowWin est)
  Log Kaw used:  -8.292  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.532
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0157
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1686  (months      )
   Biowin4 (Primary Survey Model) :   3.0592  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3468
   Biowin6 (MITI Non-Linear Model):   0.0846
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4423
 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):  5.56E-005 Pa (4.17E-007 mm Hg)
  Log Koa (Koawin est  ): 12.532
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.054 
       Octanol/air (Koa) model:  0.836 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.661 
       Mackay model           :  0.812 
       Octanol/air (Koa) model:  0.985 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 144.4210 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.889 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.736 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2402
      Log Koc:  3.381 

 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 = 2.564 (BCF = 366.7)
       log Kow used: 4.24 (estimated)

 Volatilization from Water:
    Henry LC:  1.81E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 5.818E+008  hours   (2.424E+007 days)
    Half-Life from Model Lake : 6.347E+009  hours   (2.645E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              42.05  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    41.63  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       2.69e-005       1.78         1000       
   Water     8.16            1.44e+003    1000       
   Soil      87.5            2.88e+003    1000       
   Sediment  4.37            1.3e+004     0          
     Persistence Time: 2.99e+003 hr

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