ChemSpider 2D Image | 4-tert-pentylcyclohexanamine | C11H23N

4-tert-pentylcyclohexanamine

  • Molecular FormulaC11H23N
  • Average mass169.307 Da
  • Monoisotopic mass169.183044 Da
  • ChemSpider ID4143740

More details:






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

4-(2-Methyl-2-butanyl)cyclohexanamin [German] [ACD/IUPAC Name]
4-(2-Methyl-2-butanyl)cyclohexanamine [ACD/IUPAC Name]
4-(2-Méthyl-2-butanyl)cyclohexanamine [French] [ACD/IUPAC Name]
4-tert-pentylcyclohexanamine
Cyclohexanamine, 4-(1,1-dimethylpropyl)- [ACD/Index Name]
[208941-83-7]
208941-83-7 [RN]
4-(1,1-dimethylpropyl)cyclohexanamine
4-(1,1-dimethylpropyl)cyclohexylamine
4-(2-methylbutan-2-yl)cyclohexan-1-amine
More...

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

MFCD03422590 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 216.8±8.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.3±3.0 kJ/mol
Flash Point: 62.7±9.7 °C
Index of Refraction: 1.462
Molar Refractivity: 54.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.65
ACD/LogD (pH 5.5): 0.09
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.04
ACD/LogD (pH 7.4): 0.35
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.88
Polar Surface Area: 26 Å2
Polarizability: 21.4±0.5 10-24cm3
Surface Tension: 30.6±3.0 dyne/cm
Molar Volume: 196.8±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) =  3.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  221.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  22.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.123  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  293.6
       log Kow used: 3.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  965.93 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.68E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.333E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.90  (KowWin est)
  Log Kaw used:  -2.634  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.534
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6368
   Biowin2 (Non-Linear Model)     :   0.4978
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6373  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4933  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4638
   Biowin6 (MITI Non-Linear Model):   0.2549
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0653
 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):  15.2 Pa (0.114 mm Hg)
  Log Koa (Koawin est  ): 6.534
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.97E-007 
       Octanol/air (Koa) model:  8.39E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.13E-006 
       Mackay model           :  1.58E-005 
       Octanol/air (Koa) model:  6.72E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  59.2087 E-12 cm3/molecule-sec
      Half-Life =     0.181 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.168 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.15E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  572.4
      Log Koc:  2.758 

 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 = 2.305 (BCF = 201.6)
       log Kow used: 3.90 (estimated)

 Volatilization from Water:
    Henry LC:  5.68E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      14.74  hours
    Half-Life from Model Lake :      269.9  hours   (11.25 days)

 Removal In Wastewater Treatment:
    Total removal:              27.59  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    25.13  percent
    Total to Air:                2.18  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.232           4.33         1000       
   Water     14.5            900          1000       
   Soil      82.6            1.8e+003     1000       
   Sediment  2.7             8.1e+003     0          
     Persistence Time: 1.03e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement