ChemSpider 2D Image | N-[(2,4,6-Trimethyl-3-cyclohexen-1-yl)methyl]aniline | C16H23N

N-[(2,4,6-Trimethyl-3-cyclohexen-1-yl)methyl]aniline

  • Molecular FormulaC16H23N
  • Average mass229.361 Da
  • Monoisotopic mass229.183044 Da
  • ChemSpider ID2364900

More details:

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

Benzenamine, N-[(2,4,6-trimethyl-3-cyclohexen-1-yl)methyl]- [ACD/Index Name]
N-[(2,4,6-Trimethyl-3-cyclohexen-1-yl)methyl]anilin [German] [ACD/IUPAC Name]
N-[(2,4,6-Trimethyl-3-cyclohexen-1-yl)methyl]aniline [ACD/IUPAC Name]
N-[(2,4,6-Triméthyl-3-cyclohexén-1-yl)méthyl]aniline [French] [ACD/IUPAC Name]
N-[(2,4,6-trimethylcyclohex-3-en-1-yl)methyl]aniline
Phenyl-(2,4,6-trimethyl-cyclohex-3-enylmethyl)-amine
380443-42-5 [RN]

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

BAS 00529646 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 339.1±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.3±3.0 kJ/mol
Flash Point: 161.9±14.7 °C
Index of Refraction: 1.533
Molar Refractivity: 75.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.34
ACD/LogD (pH 5.5): 4.87
ACD/BCF (pH 5.5): 2887.43
ACD/KOC (pH 5.5): 10153.45
ACD/LogD (pH 7.4): 4.91
ACD/BCF (pH 7.4): 3178.55
ACD/KOC (pH 7.4): 11177.15
Polar Surface Area: 12 Å2
Polarizability: 29.8±0.5 10-24cm3
Surface Tension: 32.8±3.0 dyne/cm
Molar Volume: 242.6±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) =  5.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  321.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  81.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00018  (Modified Grain method)
    Subcooled liquid VP: 0.000617 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):  0.5569
       log Kow used: 5.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.3032 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.45E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.755E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.55  (KowWin est)
  Log Kaw used:  -2.999  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.549
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5327
   Biowin2 (Non-Linear Model)     :   0.4119
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5794  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4133  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0271
   Biowin6 (MITI Non-Linear Model):   0.0127
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0114
 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):  0.0823 Pa (0.000617 mm Hg)
  Log Koa (Koawin est  ): 8.549
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.65E-005 
       Octanol/air (Koa) model:  8.69E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00132 
       Mackay model           :  0.00291 
       Octanol/air (Koa) model:  0.0069 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 150.7927 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.851 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00211 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.158E+004
      Log Koc:  4.064 

 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 = 3.575 (BCF = 3755)
       log Kow used: 5.55 (estimated)

 Volatilization from Water:
    Henry LC:  2.45E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      37.74  hours   (1.572 days)
    Half-Life from Model Lake :      538.7  hours   (22.44 days)

 Removal In Wastewater Treatment:
    Total removal:              88.90  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.07  percent
    Total to Air:                0.08  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0128          0.465        1000       
   Water     6.66            900          1000       
   Soil      46.6            1.8e+003     1000       
   Sediment  46.8            8.1e+003     0          
     Persistence Time: 1.86e+003 hr

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