ChemSpider 2D Image | 2-Amino-2-adamantanecarboxylic acid | C11H17NO2

2-Amino-2-adamantanecarboxylic acid

  • Molecular FormulaC11H17NO2
  • Average mass195.258 Da
  • Monoisotopic mass195.125931 Da
  • ChemSpider ID57926

More details:






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

2-Amino-2-adamantancarbonsäure [German] [ACD/IUPAC Name]
2-Amino-2-adamantanecarboxylic acid [ACD/IUPAC Name]
2-Aminoadamantane-2-carboxylic acid
Acide 2-amino-2-adamantanecarboxylique [French] [ACD/IUPAC Name]
L66 B6/B-H/DI A B- C 1B ITJ AZ AVQ [WLN]
Tricyclo[3.3.1.13,7]decane-2-carboxylic acid, 2-amino- [ACD/Index Name]
(1R,3S,5r,7r)-2-aminoadamantane-2-carboxylic acid
2-Aminoadamantane-2-carboxylic acid|2-Aminoadamantane-2-carboxylic acid
2-aminoadamantane-2-carboxylicacid
2-azaniumyladamantane-2-carboxylate
More...

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

AIDS127140 [DBID]
AIDS-127140 [DBID]
MFCD09264341 [DBID]
NSC 145160 [DBID]
NSC145160 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 346.2±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 64.9±6.0 kJ/mol
Flash Point: 163.2±23.2 °C
Index of Refraction: 1.571
Molar Refractivity: 51.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.35
ACD/LogD (pH 5.5): -0.97
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.97
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 63 Å2
Polarizability: 20.5±0.5 10-24cm3
Surface Tension: 51.3±3.0 dyne/cm
Molar Volume: 157.7±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) =  -0.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  474.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  303.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.48E-011  (Modified Grain method)
    Subcooled liquid VP: 1.22E-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):  889.6
       log Kow used: -0.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  311.04 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 :   1.23E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.738E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.41  (KowWin est)
  Log Kaw used:  -7.299  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.889
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6972
   Biowin2 (Non-Linear Model)     :   0.5661
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9446  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8414  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5617
   Biowin6 (MITI Non-Linear Model):   0.2319
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4237
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.63E-005 Pa (1.22E-007 mm Hg)
  Log Koa (Koawin est  ): 6.889
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.184 
       Octanol/air (Koa) model:  1.9E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.869 
       Mackay model           :  0.937 
       Octanol/air (Koa) model:  0.000152 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.0256 E-12 cm3/molecule-sec
      Half-Life =     0.249 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.983 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.903 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  36.42
      Log Koc:  1.561 

 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: -0.41 (estimated)

 Volatilization from Water:
    Henry LC:  1.23E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.651E+005  hours   (2.771E+004 days)
    Half-Life from Model Lake : 7.256E+006  hours   (3.023E+005 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       0.265           5.97         1000       
   Water     41.6            360          1000       
   Soil      58              720          1000       
   Sediment  0.0764          3.24e+003    0          
     Persistence Time: 474 hr




                    

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