ChemSpider 2D Image | 3-(Adamantan-1-ylamino)-2-hydroxypropyl 1-adamantanecarboxylate | C24H37NO3

3-(Adamantan-1-ylamino)-2-hydroxypropyl 1-adamantanecarboxylate

  • Molecular FormulaC24H37NO3
  • Average mass387.556 Da
  • Monoisotopic mass387.277344 Da
  • ChemSpider ID2120120

More details:

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

1-Adamantanecarboxylate de 3-(adamantan-1-ylamino)-2-hydroxypropyle [French] [ACD/IUPAC Name]
3-(Adamantan-1-ylamino)-2-hydroxypropyl 1-adamantanecarboxylate [ACD/IUPAC Name]
3-(Adamantan-1-ylamino)-2-hydroxypropyl adamantane-1-carboxylate
3-(Adamantan-1-ylamino)-2-hydroxypropyl-1-adamantancarboxylat [German] [ACD/IUPAC Name]
Adamantane-1-carboxylic acid 3-(adamantan-1-ylamino)-2-hydroxy-propyl ester
Tricyclo[3.3.1.13,7]decane-1-carboxylic acid, 2-hydroxy-3-(tricyclo[3.3.1.13,7]dec-1-ylamino)propyl ester [ACD/Index Name]
[3-(1-adamantylamino)-2-hydroxypropyl] adamantane-1-carboxylate
2-hydroxy-3-(tricyclo[3.3.1.13,7]dec-1-ylamino)propyl tricyclo[3.3.1.13,7]decane-1-carboxylate
3-(1-adamantylamino)-2-hydroxypropyl 1-adamantanecarboxylate
313957-20-9 [RN]

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

BAS 00667701 [DBID]
BIM-0018957.P001 [DBID]
CBMicro_019015 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 533.1±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.2 mmHg at 25°C
    Enthalpy of Vaporization: 93.1±6.0 kJ/mol
    Flash Point: 276.2±25.9 °C
    Index of Refraction: 1.583
    Molar Refractivity: 107.8±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.21
    ACD/LogD (pH 5.5): 1.59
    ACD/BCF (pH 5.5): 1.76
    ACD/KOC (pH 5.5): 7.09
    ACD/LogD (pH 7.4): 2.57
    ACD/BCF (pH 7.4): 16.71
    ACD/KOC (pH 7.4): 67.31
    Polar Surface Area: 59 Å2
    Polarizability: 42.7±0.5 10-24cm3
    Surface Tension: 51.4±5.0 dyne/cm
    Molar Volume: 322.6±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) =  4.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  456.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.87E-011  (Modified Grain method)
    Subcooled liquid VP: 3.91E-009 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):  2.224
       log Kow used: 4.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7858 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.08E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.575E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.95  (KowWin est)
  Log Kaw used:  -9.900  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.850
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6819
   Biowin2 (Non-Linear Model)     :   0.5905
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2431  (months      )
   Biowin4 (Primary Survey Model) :   3.3834  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5921
   Biowin6 (MITI Non-Linear Model):   0.1326
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6678
 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):  5.21E-007 Pa (3.91E-009 mm Hg)
  Log Koa (Koawin est  ): 14.850
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.75 
       Octanol/air (Koa) model:  174 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 124.5518 E-12 cm3/molecule-sec
      Half-Life =     0.086 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.031 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.053E+004
      Log Koc:  4.023 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.144E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.919  years  
  Kb Half-Life at pH 7:      19.191  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.108 (BCF = 1283)
       log Kow used: 4.95 (estimated)

 Volatilization from Water:
    Henry LC:  3.08E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.742E+008  hours   (1.559E+007 days)
    Half-Life from Model Lake : 4.083E+009  hours   (1.701E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              76.05  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    75.39  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       0.00327         2.06         1000       
   Water     6.56            1.44e+003    1000       
   Soil      75.5            2.88e+003    1000       
   Sediment  18              1.3e+004     0          
     Persistence Time: 3.3e+003 hr

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