ChemSpider 2D Image | (3-Aminoadamantan-1-yl)acetic acid | C12H19NO2

(3-Aminoadamantan-1-yl)acetic acid

  • Molecular FormulaC12H19NO2
  • Average mass209.285 Da
  • Monoisotopic mass209.141586 Da
  • ChemSpider ID2112776

More details:

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

(3-Aminoadamantan-1-yl)acetic acid [ACD/IUPAC Name]
(3-Aminoadamantan-1-yl)essigsäure [German] [ACD/IUPAC Name]
Acide (3-aminoadamantan-1-yl)acétique [French] [ACD/IUPAC Name]
Tricyclo[3.3.1.13,7]decane-1-acetic acid, 3-amino- [ACD/Index Name]
(3-amino-1-adamantyl)acetic acid
(3-Amino-adamantan-1-yl)acetic acid
(3-Amino-adamantan-1-yl)-acetic acid
(3-amino-adamantan-1-yl)-aceticacid
(3-aminotricyclo[3.3.1.13,7]dec-1-yl)acetic acid
103360-61-8 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

103360-61-8 75667-94-6 [DBID]
BAS 10156204 [DBID]
CBDivE_012168 [DBID]
CBMicro_020994 [DBID]
SDCCGMLS-0064833.P001 [DBID]
ZERO/005195 [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: 354.6±15.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 65.9±6.0 kJ/mol
    Flash Point: 168.2±20.4 °C
    Index of Refraction: 1.584
    Molar Refractivity: 56.5±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 3
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.29
    ACD/LogD (pH 5.5): -0.46
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.42
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.02
    Polar Surface Area: 63 Å2
    Polarizability: 22.4±0.5 10-24cm3
    Surface Tension: 65.4±3.0 dyne/cm
    Molar Volume: 168.7±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) =  -1.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  483.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  304.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.48E-011  (Modified Grain method)
    Subcooled liquid VP: 7.33E-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):  2701
       log Kow used: -1.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9606.8 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 :   8.21E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.587E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.06  (KowWin est)
  Log Kaw used:  -8.474  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.414
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5066
   Biowin2 (Non-Linear Model)     :   0.1602
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7015  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6678  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6319
   Biowin6 (MITI Non-Linear Model):   0.4308
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0835
 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):  9.77E-006 Pa (7.33E-008 mm Hg)
  Log Koa (Koawin est  ): 7.414
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.307 
       Octanol/air (Koa) model:  6.37E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.917 
       Mackay model           :  0.961 
       Octanol/air (Koa) model:  0.000509 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.0801 E-12 cm3/molecule-sec
      Half-Life =     0.281 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.371 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.939 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  58.28
      Log Koc:  1.766 

 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: -1.06 (estimated)

 Volatilization from Water:
    Henry LC:  8.21E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.032E+007  hours   (4.299E+005 days)
    Half-Life from Model Lake : 1.125E+008  hours   (4.689E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       0.0307          6.74         1000       
   Water     46.8            900          1000       
   Soil      53.1            1.8e+003     1000       
   Sediment  0.0899          8.1e+003     0          
     Persistence Time: 936 hr

    Click to predict properties on the Chemicalize site


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