ChemSpider 2D Image | 2-Amino-2-cyclohexylpropanoic acid | C9H17NO2

2-Amino-2-cyclohexylpropanoic acid

  • Molecular FormulaC9H17NO2
  • Average mass171.237 Da
  • Monoisotopic mass171.125931 Da
  • ChemSpider ID203619

More details:

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

2-Amino-2-cyclohexylpropanoic acid [ACD/IUPAC Name]
2-Amino-2-cyclohexylpropansäure [German] [ACD/IUPAC Name]
Acide 2-amino-2-cyclohexylpropanoïque [French] [ACD/IUPAC Name]
Cyclohexaneacetic acid, α-amino-α-methyl- [ACD/Index Name]
2-Amino-2-cyclohexylpropanoic acid (H-DL-aMeChg-OH)
2-amino-2-cyclohexylpropanoicacid
6635-13-8 [RN]
7587-15-7 [RN]
a-Amino-a-methyl-cyclohexaneacetic acid
Bis[4-(2-phenyl-2-propyl)phenyl]amine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC32109 [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: 297.8±23.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 59.1±6.0 kJ/mol
    Flash Point: 133.9±22.6 °C
    Index of Refraction: 1.512
    Molar Refractivity: 46.3±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 3
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.73
    ACD/LogD (pH 5.5): -0.86
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.86
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 63 Å2
    Polarizability: 18.4±0.5 10-24cm3
    Surface Tension: 48.2±3.0 dyne/cm
    Molar Volume: 154.5±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) =  -0.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  450.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  299.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.11E-010  (Modified Grain method)
    Subcooled liquid VP: 4.78E-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):  873.5
       log Kow used: -0.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5013 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 :   3.60E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.060E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.27  (KowWin est)
  Log Kaw used:  -6.832  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.562
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7086
   Biowin2 (Non-Linear Model)     :   0.6472
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9977  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8761  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5963
   Biowin6 (MITI Non-Linear Model):   0.4760
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2257
 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):  6.37E-005 Pa (4.78E-007 mm Hg)
  Log Koa (Koawin est  ): 6.562
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0471 
       Octanol/air (Koa) model:  8.95E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.63 
       Mackay model           :  0.79 
       Octanol/air (Koa) model:  7.16E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.3626 E-12 cm3/molecule-sec
      Half-Life =     0.331 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.966 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.71 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  49.93
      Log Koc:  1.698 

 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: -0.27 (estimated)

 Volatilization from Water:
    Henry LC:  3.6E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.128E+005  hours   (8868 days)
    Half-Life from Model Lake : 2.322E+006  hours   (9.674E+004 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       0.269           7.93         1000       
   Water     40.9            360          1000       
   Soil      58.7            720          1000       
   Sediment  0.0753          3.24e+003    0          
     Persistence Time: 494 hr

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