ChemSpider 2D Image | t-butylcyclohexyl amine | C10H21N

t-butylcyclohexyl amine

  • Molecular FormulaC10H21N
  • Average mass155.280 Da
  • Monoisotopic mass155.167404 Da
  • ChemSpider ID93823

More details:

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

257-320-0 [EINECS]
51609-06-4 [RN]
Cyclohexanamine, N-(1,1-dimethylethyl)- [ACD/Index Name]
N-(1,1-Dimethylethyl)cyclohexanamine
N-(2-Methyl-2-propanyl)cyclohexanamin [German] [ACD/IUPAC Name]
N-(2-Methyl-2-propanyl)cyclohexanamine [ACD/IUPAC Name]
N-(2-Méthyl-2-propanyl)cyclohexanamine [French] [ACD/IUPAC Name]
n-tert-butylcyclohexanamine
t-butylcyclohexyl amine
(tert-butyl)cyclohexylamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

19842_FLUKA [DBID]
374504_ALDRICH [DBID]
MFCD00075598 [DBID]

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

    Density: 0.8±0.1 g/cm3
    Boiling Point: 173.0±0.0 °C at 760 mmHg
    Vapour Pressure: 1.3±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 40.9±3.0 kJ/mol
    Flash Point: 52.2±0.0 °C
    Index of Refraction: 1.455
    Molar Refractivity: 49.9±0.4 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.86
    ACD/LogD (pH 5.5): -0.31
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.20
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 12 Å2
    Polarizability: 19.8±0.5 10-24cm3
    Surface Tension: 28.1±5.0 dyne/cm
    Molar Volume: 184.0±5.0 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) =  3.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  192.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -4.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.535  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  813.8
       log Kow used: 3.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7115.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.08E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.343E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.46  (KowWin est)
  Log Kaw used:  -2.538  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.998
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6435
   Biowin2 (Non-Linear Model)     :   0.5474
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6683  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5135  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4634
   Biowin6 (MITI Non-Linear Model):   0.3249
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1202
 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):  65.1 Pa (0.488 mm Hg)
  Log Koa (Koawin est  ): 5.998
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.61E-008 
       Octanol/air (Koa) model:  2.44E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.67E-006 
       Mackay model           :  3.69E-006 
       Octanol/air (Koa) model:  1.95E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  97.8628 E-12 cm3/molecule-sec
      Half-Life =     0.109 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.312 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.68E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  238.5
      Log Koc:  2.378 

 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 = 1.964 (BCF = 91.96)
       log Kow used: 3.46 (estimated)

 Volatilization from Water:
    Henry LC:  7.08E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      11.58  hours
    Half-Life from Model Lake :      230.8  hours   (9.616 days)

 Removal In Wastewater Treatment:
    Total removal:              15.13  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.77  percent
    Total to Air:                3.19  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.158           2.62         1000       
   Water     14.9            900          1000       
   Soil      84              1.8e+003     1000       
   Sediment  0.983           8.1e+003     0          
     Persistence Time: 979 hr

    Click to predict properties on the Chemicalize site


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