ChemSpider 2D Image | N-Isobutylcyclohexanamine | C10H21N

N-Isobutylcyclohexanamine

  • Molecular FormulaC10H21N
  • Average mass155.280 Da
  • Monoisotopic mass155.167404 Da
  • ChemSpider ID76606

More details:

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

15443-52-4 [RN]
239-457-8 [EINECS]
Cyclohexanamine, N-(2-methylpropyl)- [ACD/Index Name]
N-(2-methylpropyl)cyclohexanamine
N-Isobutylcyclohexanamin [German] [ACD/IUPAC Name]
N-Isobutylcyclohexanamine [ACD/IUPAC Name]
N-Isobutylcyclohexanamine [French] [ACD/IUPAC Name]
MFCD11138566 [MDL number]
N-isobutylcyclohexylamine

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

  • Gas Chromatography

    • Retention Index (Kovats):

      1135 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 2.7 m; Column type: Packed; Start T: 100 C; CAS no: 15443524; Active phase: Apiezon L; Substrate: Chromosorb G AW (80-100 mesh); Data type: Kovats RI; Authors: Golovnya, R.V.; Zhuravleva, I.L.; Svetlova, I.; Terenina, M.B.; Gutnik, S.B., Calculation of gas chromatographic retention indices of secondary amines from structural increments, Zh. Anal. Khim., 37, 1982, 294-300.) NIST Spectra nist ri

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

Density: 0.8±0.1 g/cm3
Boiling Point: 200.1±8.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.6±3.0 kJ/mol
Flash Point: 65.7±15.8 °C
Index of Refraction: 1.454
Molar Refractivity: 49.9±0.4 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.04
ACD/LogD (pH 5.5): -0.23
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.15
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: 28.4±5.0 dyne/cm
Molar Volume: 184.2±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) =  3.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  200.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -11.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.361  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  755.8
       log Kow used: 3.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4844.8 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]:  9.760E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.50  (KowWin est)
  Log Kaw used:  -2.538  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.038
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8274
   Biowin2 (Non-Linear Model)     :   0.8714
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8804  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6670  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3941
   Biowin6 (MITI Non-Linear Model):   0.3058
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1538
 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):  44 Pa (0.33 mm Hg)
  Log Koa (Koawin est  ): 6.038
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.82E-008 
       Octanol/air (Koa) model:  2.68E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.46E-006 
       Mackay model           :  5.45E-006 
       Octanol/air (Koa) model:  2.14E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 110.7658 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.159 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.96E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  308.2
      Log Koc:  2.489 

 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 = 1.993 (BCF = 98.3)
       log Kow used: 3.50 (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:              15.97  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.63  percent
    Total to Air:                3.16  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.286           2.32         1000       
   Water     21.8            360          1000       
   Soil      76.9            720          1000       
   Sediment  0.968           3.24e+003    0          
     Persistence Time: 442 hr

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