ChemSpider 2D Image | 1-(2-Methyl-2-propen-1-yl)-N-(1-phenylethyl)cyclohexanamine | C18H27N

1-(2-Methyl-2-propen-1-yl)-N-(1-phenylethyl)cyclohexanamine

  • Molecular FormulaC18H27N
  • Average mass257.414 Da
  • Monoisotopic mass257.214355 Da
  • ChemSpider ID3558745

More details:






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

1-(2-Methyl-2-propen-1-yl)-N-(1-phenylethyl)cyclohexanamin [German] [ACD/IUPAC Name]
1-(2-Methyl-2-propen-1-yl)-N-(1-phenylethyl)cyclohexanamine [ACD/IUPAC Name]
1-(2-Méthyl-2-propén-1-yl)-N-(1-phényléthyl)cyclohexanamine [French] [ACD/IUPAC Name]
Benzenemethanamine, α-methyl-N-[1-(2-methyl-2-propen-1-yl)cyclohexyl]- [ACD/Index Name]
1-(2-METHYLPROP-2-EN-1-YL)-N-(1-PHENYLETHYL)CYCLOHEXAN-1-AMINE

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

ChemDiv3_005238 [DBID]
EU-0048889 [DBID]
MLS000392136 [DBID]
SMR000261051 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 346.9±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.1±3.0 kJ/mol
Flash Point: 163.5±14.7 °C
Index of Refraction: 1.526
Molar Refractivity: 83.5±0.4 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.69
ACD/LogD (pH 5.5): 2.24
ACD/BCF (pH 5.5): 5.47
ACD/KOC (pH 5.5): 15.70
ACD/LogD (pH 7.4): 2.96
ACD/BCF (pH 7.4): 28.71
ACD/KOC (pH 7.4): 82.34
Polar Surface Area: 12 Å2
Polarizability: 33.1±0.5 10-24cm3
Surface Tension: 35.3±5.0 dyne/cm
Molar Volume: 271.9±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) =  6.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  335.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  90.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.94E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000297 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):  1.438
       log Kow used: 6.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.2116 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.85E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.635E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.07  (KowWin est)
  Log Kaw used:  -3.442  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.512
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7230
   Biowin2 (Non-Linear Model)     :   0.6316
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4646  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3711  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2398
   Biowin6 (MITI Non-Linear Model):   0.0979
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4270
 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):  0.0396 Pa (0.000297 mm Hg)
  Log Koa (Koawin est  ): 9.512
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.58E-005 
       Octanol/air (Koa) model:  0.000798 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00273 
       Mackay model           :  0.00602 
       Octanol/air (Koa) model:  0.06 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 145.5853 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.882 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00438 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.331E+004
      Log Koc:  4.523 

 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 = 3.973 (BCF = 9400)
       log Kow used: 6.07 (estimated)

 Volatilization from Water:
    Henry LC:  8.85E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      107.8  hours   (4.491 days)
    Half-Life from Model Lake :       1310  hours   (54.6 days)

 Removal In Wastewater Treatment:
    Total removal:              92.43  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.65  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0312          1.64         1000       
   Water     3.8             900          1000       
   Soil      34.8            1.8e+003     1000       
   Sediment  61.4            8.1e+003     0          
     Persistence Time: 2.49e+003 hr




                    

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