ChemSpider 2D Image | β-Aminocyclohexanepropanoic Acid | C9H17NO2

β-Aminocyclohexanepropanoic Acid

  • Molecular FormulaC9H17NO2
  • Average mass171.237 Da
  • Monoisotopic mass171.125931 Da
  • ChemSpider ID2015457

More details:

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

129042-71-3 [RN]
3-Amino-3-cyclohexylpropanoic acid [ACD/IUPAC Name]
3-Amino-3-cyclohexylpropansäure [German] [ACD/IUPAC Name]
3-Amino-3-cyclohexyl-propionic acid
3-AMINO-3-CYCLOHEXYLPROPIONIC ACID
91383-14-1 [RN]
Acide 3-amino-3-cyclohexylpropanoïque [French] [ACD/IUPAC Name]
Cyclohexanepropanoic acid, β-amino- [ACD/Index Name]
β-Aminocyclohexanepropanoic Acid
MFCD01863250 [MDL number]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Bionet2_001076 [DBID]
CCRIS 4693 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 312.5±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 60.9±6.0 kJ/mol
    Flash Point: 142.8±23.2 °C
    Index of Refraction: 1.506
    Molar Refractivity: 46.6±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 3
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.55
    ACD/LogD (pH 5.5): -1.31
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.30
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 63 Å2
    Polarizability: 18.5±0.5 10-24cm3
    Surface Tension: 46.1±3.0 dyne/cm
    Molar Volume: 156.9±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) =  -1.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  455.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  300.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.1E-010  (Modified Grain method)
    Subcooled liquid VP: 3.68E-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):  8196
       log Kow used: -1.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.4042e+005 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 :   1.81E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.522E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.41  (KowWin est)
  Log Kaw used:  -8.131  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.721
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8925
   Biowin2 (Non-Linear Model)     :   0.9113
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2098  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0295  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5270
   Biowin6 (MITI Non-Linear Model):   0.4539
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4997
 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):  4.91E-005 Pa (3.68E-007 mm Hg)
  Log Koa (Koawin est  ): 6.721
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0611 
       Octanol/air (Koa) model:  1.29E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.688 
       Mackay model           :  0.83 
       Octanol/air (Koa) model:  0.000103 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  60.3527 E-12 cm3/molecule-sec
      Half-Life =     0.177 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.127 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.759 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  59.98
      Log Koc:  1.778 

 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: -1.41 (estimated)

 Volatilization from Water:
    Henry LC:  1.81E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.233E+006  hours   (1.764E+005 days)
    Half-Life from Model Lake : 4.618E+007  hours   (1.924E+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       0.026           4.25         1000       
   Water     39.4            360          1000       
   Soil      60.5            720          1000       
   Sediment  0.072           3.24e+003    0          
     Persistence Time: 562 hr

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