ChemSpider 2D Image | MFCD00019401 | C10H21N

MFCD00019401

  • Molecular FormulaC10H21N
  • Average mass155.280 Da
  • Monoisotopic mass155.167404 Da
  • ChemSpider ID2320032

More details:

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

4441-59-2 [RN]
4-Cyclohexyl-1-butanamin [German] [ACD/IUPAC Name]
4-Cyclohexyl-1-butanamine [ACD/IUPAC Name]
4-Cyclohexyl-1-butanamine [French] [ACD/IUPAC Name]
4-Cyclohexylbutan-1-amine
4-CYCLOHEXYL-BUTYLAMINE
Cyclohexanebutanamine [ACD/Index Name]
MFCD00019401
[4441-59-2] [RN]
4-Cyclohexylbutylamine

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

    Density: 0.9±0.1 g/cm3
    Boiling Point: 212.7±8.0 °C at 760 mmHg
    Vapour Pressure: 0.2±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 44.9±3.0 kJ/mol
    Flash Point: 77.6±13.3 °C
    Index of Refraction: 1.463
    Molar Refractivity: 49.8±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.52
    ACD/LogD (pH 5.5): -0.01
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.21
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.51
    Polar Surface Area: 26 Å2
    Polarizability: 19.7±0.5 10-24cm3
    Surface Tension: 32.9±3.0 dyne/cm
    Molar Volume: 180.7±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) =  3.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  226.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  19.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0927  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  622.4
       log Kow used: 3.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1189 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.28E-005  atm-m3/mole
   Group Method:   1.90E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.043E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.60  (KowWin est)
  Log Kaw used:  -2.757  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.357
      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)    :   0.5922
   Biowin6 (MITI Non-Linear Model):   0.6293
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5567
 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):  11.6 Pa (0.087 mm Hg)
  Log Koa (Koawin est  ): 6.357
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.59E-007 
       Octanol/air (Koa) model:  5.58E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.34E-006 
       Mackay model           :  2.07E-005 
       Octanol/air (Koa) model:  4.47E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.5985 E-12 cm3/molecule-sec
      Half-Life =     0.230 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.754 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.5E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2441
      Log Koc:  3.388 

 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 = 2.069 (BCF = 117.1)
       log Kow used: 3.60 (estimated)

 Volatilization from Water:
    Henry LC:  1.9E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      39.67  hours   (1.653 days)
    Half-Life from Model Lake :      537.3  hours   (22.39 days)

 Removal In Wastewater Treatment:
    Total removal:              16.33  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    15.24  percent
    Total to Air:                0.89  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.564           5.51         1000       
   Water     23.5            360          1000       
   Soil      74.7            720          1000       
   Sediment  1.28            3.24e+003    0          
     Persistence Time: 460 hr

    Click to predict properties on the Chemicalize site


    Advertisement