ChemSpider 2D Image | MFCD01101487 | C18H29N

MFCD01101487

  • Molecular FormulaC18H29N
  • Average mass259.430 Da
  • Monoisotopic mass259.230011 Da
  • ChemSpider ID2968803

More details:

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

392727-38-7 [RN]
4-(4-Hexylcyclohexyl)anilin [German] [ACD/IUPAC Name]
4-(4-Hexylcyclohexyl)aniline [ACD/IUPAC Name]
4-(4-Hexylcyclohexyl)aniline [French] [ACD/IUPAC Name]
Benzenamine, 4-(4-hexylcyclohexyl)- [ACD/Index Name]
LABOTEST-BB LT00111978
MFCD01101487
4-(4-hexylcyclohexyl)phenylamine
95641-05-7 [RN]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 389.6±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.9±3.0 kJ/mol
Flash Point: 163.2±9.9 °C
Index of Refraction: 1.521
Molar Refractivity: 84.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.61
ACD/LogD (pH 5.5): 6.19
ACD/BCF (pH 5.5): 27742.27
ACD/KOC (pH 5.5): 48414.95
ACD/LogD (pH 7.4): 6.32
ACD/BCF (pH 7.4): 37277.02
ACD/KOC (pH 7.4): 65054.70
Polar Surface Area: 26 Å2
Polarizability: 33.4±0.5 10-24cm3
Surface Tension: 37.2±3.0 dyne/cm
Molar Volume: 276.5±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) =  6.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  370.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  116.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.44E-006  (Modified Grain method)
    Subcooled liquid VP: 4.38E-005 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):  0.03493
       log Kow used: 6.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.13428 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.09E-005  atm-m3/mole
   Group Method:   1.54E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.316E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.77  (KowWin est)
  Log Kaw used:  -3.068  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.838
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5534
   Biowin2 (Non-Linear Model)     :   0.4597
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7144  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5656  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1446
   Biowin6 (MITI Non-Linear Model):   0.0784
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6128
 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):  0.00584 Pa (4.38E-005 mm Hg)
  Log Koa (Koawin est  ): 9.838
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000514 
       Octanol/air (Koa) model:  0.00169 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0182 
       Mackay model           :  0.0395 
       Octanol/air (Koa) model:  0.119 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 148.7044 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.863 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0288 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.126E+004
      Log Koc:  4.787 

 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 = 4.510 (BCF = 3.235e+004)
       log Kow used: 6.77 (estimated)

 Volatilization from Water:
    Henry LC:  1.54E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      62.88  hours   (2.62 days)
    Half-Life from Model Lake :        821  hours   (34.21 days)

 Removal In Wastewater Treatment:
    Total removal:              93.71  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.93  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       0.0277          1.73         1000       
   Water     2.32            900          1000       
   Soil      29.5            1.8e+003     1000       
   Sediment  68.1            8.1e+003     0          
     Persistence Time: 2.94e+003 hr

Click to predict properties on the Chemicalize site


Advertisement