ChemSpider 2D Image | N-(1-Allylcyclohexyl)aniline | C15H21N

N-(1-Allylcyclohexyl)aniline

  • Molecular FormulaC15H21N
  • Average mass215.334 Da
  • Monoisotopic mass215.167404 Da
  • ChemSpider ID521521

More details:

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

(1-Allyl-cyclohexyl)-phenyl-amine
1-(Prop-2-enyl)-1-phenylaminocyclohexane
Benzenamine, N-[1-(2-propen-1-yl)cyclohexyl]- [ACD/Index Name]
N-(1-Allylcyclohexyl)anilin [German] [ACD/IUPAC Name]
N-(1-Allylcyclohexyl)aniline [ACD/IUPAC Name]
N-(1-Allylcyclohexyl)aniline [French] [ACD/IUPAC Name]
(1-allylcyclohexyl)phenylamine
127934-37-6 [RN]
BENZENAMINE, N-[1-(2-PROPENYL)CYCLOHEXYL]-
N-[1-(prop-2-en-1-yl)cyclohexyl]aniline

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

BAS 01006684 [DBID]
EU-0078100 [DBID]
TimTec1_006787 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 325.4±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.8±3.0 kJ/mol
Flash Point: 153.8±14.7 °C
Index of Refraction: 1.557
Molar Refractivity: 70.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.82
ACD/LogD (pH 5.5): 3.67
ACD/BCF (pH 5.5): 230.35
ACD/KOC (pH 5.5): 1000.53
ACD/LogD (pH 7.4): 4.46
ACD/BCF (pH 7.4): 1412.74
ACD/KOC (pH 7.4): 6136.26
Polar Surface Area: 12 Å2
Polarizability: 27.9±0.5 10-24cm3
Surface Tension: 40.0±3.0 dyne/cm
Molar Volume: 219.0±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) =  5.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  306.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  79.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000407  (Modified Grain method)
    Subcooled liquid VP: 0.00136 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):  1.341
       log Kow used: 5.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.615 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.32E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.600E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.19  (KowWin est)
  Log Kaw used:  -3.268  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.458
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3554
   Biowin2 (Non-Linear Model)     :   0.1324
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3982  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2801  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1891
   Biowin6 (MITI Non-Linear Model):   0.0980
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8296
 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):  0.181 Pa (0.00136 mm Hg)
  Log Koa (Koawin est  ): 8.458
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.65E-005 
       Octanol/air (Koa) model:  7.05E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000597 
       Mackay model           :  0.00132 
       Octanol/air (Koa) model:  0.00561 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  77.1720 E-12 cm3/molecule-sec
      Half-Life =     0.139 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.663 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): 0.000959 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1572
      Log Koc:  3.196 

 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 = 3.298 (BCF = 1986)
       log Kow used: 5.19 (estimated)

 Volatilization from Water:
    Henry LC:  1.32E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      66.59  hours   (2.774 days)
    Half-Life from Model Lake :      849.4  hours   (35.39 days)

 Removal In Wastewater Treatment:
    Total removal:              82.91  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    82.11  percent
    Total to Air:                0.09  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0922          2.9          1000       
   Water     9.74            900          1000       
   Soil      56.7            1.8e+003     1000       
   Sediment  33.4            8.1e+003     0          
     Persistence Time: 1.53e+003 hr

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