ChemSpider 2D Image | 4-(Adamantan-1-yl)-4-aminobutanoic acid | C14H23NO2

4-(Adamantan-1-yl)-4-aminobutanoic acid

  • Molecular FormulaC14H23NO2
  • Average mass237.338 Da
  • Monoisotopic mass237.172882 Da
  • ChemSpider ID2214932

More details:

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

4-(Adamantan-1-yl)-4-aminobutanoic acid [ACD/IUPAC Name]
4-(Adamantan-1-yl)-4-aminobutansäure [German] [ACD/IUPAC Name]
4-amino-4-(tricyclo[3.3.1.13,7]dec-1-yl)butanoic acid
933721-54-1 [RN]
Acide 4-(adamantan-1-yl)-4-aminobutanoïque [French] [ACD/IUPAC Name]
Tricyclo[3.3.1.13,7]decane-1-butanoic acid, γ-amino- [ACD/Index Name]
4-(1-Adamantyl)-4-aminobutanoic acid
4-(1-adamantyl)-4-aminobutanoicacid
4-adamantanyl-4-aminobutanoic acid

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

MFCD09035621 [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: 393.0±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 70.6±6.0 kJ/mol
    Flash Point: 191.5±23.2 °C
    Index of Refraction: 1.567
    Molar Refractivity: 65.7±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.59
    ACD/LogD (pH 5.5): 0.07
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.86
    ACD/LogD (pH 7.4): 0.08
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.91
    Polar Surface Area: 63 Å2
    Polarizability: 26.1±0.5 10-24cm3
    Surface Tension: 52.9±3.0 dyne/cm
    Molar Volume: 201.1±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) =  -0.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  505.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  307.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.36E-011  (Modified Grain method)
    Subcooled liquid VP: 2E-008 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):  297.8
       log Kow used: -0.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1048.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.45E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.426E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.12  (KowWin est)
  Log Kaw used:  -8.227  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.107
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6771
   Biowin2 (Non-Linear Model)     :   0.4178
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8516  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7807  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4920
   Biowin6 (MITI Non-Linear Model):   0.2163
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1503
 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):  2.67E-006 Pa (2E-008 mm Hg)
  Log Koa (Koawin est  ): 8.107
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.13 
       Octanol/air (Koa) model:  3.14E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.976 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  0.00251 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  70.3989 E-12 cm3/molecule-sec
      Half-Life =     0.152 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.823 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.982 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1097
      Log Koc:  3.040 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.12 (estimated)

 Volatilization from Water:
    Henry LC:  1.45E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.221E+006  hours   (2.592E+005 days)
    Half-Life from Model Lake : 6.786E+007  hours   (2.828E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.185           3.65         1000       
   Water     41.8            360          1000       
   Soil      57.9            720          1000       
   Sediment  0.077           3.24e+003    0          
     Persistence Time: 465 hr

    Click to predict properties on the Chemicalize site


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