ChemSpider 2D Image | 2-(1-Cyclohexen-1-yl)-N-(4-methoxybenzyl)ethanamine | C16H23NO

2-(1-Cyclohexen-1-yl)-N-(4-methoxybenzyl)ethanamine

  • Molecular FormulaC16H23NO
  • Average mass245.360 Da
  • Monoisotopic mass245.177963 Da
  • ChemSpider ID1403234

More details:






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

2-(1-Cyclohexen-1-yl)-N-(4-methoxybenzyl)ethanamin [German] [ACD/IUPAC Name]
2-(1-Cyclohexen-1-yl)-N-(4-methoxybenzyl)ethanamine [ACD/IUPAC Name]
2-(1-Cyclohexén-1-yl)-N-(4-méthoxybenzyl)éthanamine [French] [ACD/IUPAC Name]
Benzenemethanamine, N-[2-(1-cyclohexen-1-yl)ethyl]-4-methoxy- [ACD/Index Name]
(2-cyclohex-1-en-1-ylethyl)(4-methoxybenzyl)amine
(2-CYCLOHEX-1-EN-1-YLETHYL)(4-METHOXYBENZYL)AMINE 95%
(2-Cyclohex-1-enyl-ethyl)-(4-methoxy-benzyl)-amine
[2-(1-cyclohexen-1-yl)ethyl](4-methoxybenzyl)amine hydrochloride
[2-(CYCLOHEX-1-EN-1-YL)ETHYL][(4-METHOXYPHENYL)METHYL]AMINE
2-(1-CYCLOHEXEN-1-YL)-N-(4-METHOXYBENZYL)-1-ETHANAMINE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/15537391 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 365.7±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.2±3.0 kJ/mol
Flash Point: 155.0±14.0 °C
Index of Refraction: 1.532
Molar Refractivity: 76.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.38
ACD/LogD (pH 5.5): 1.22
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.25
ACD/LogD (pH 7.4): 1.58
ACD/BCF (pH 7.4): 2.07
ACD/KOC (pH 7.4): 9.81
Polar Surface Area: 21 Å2
Polarizability: 30.1±0.5 10-24cm3
Surface Tension: 37.1±3.0 dyne/cm
Molar Volume: 245.3±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) =  4.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  345.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  103.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.89E-005  (Modified Grain method)
    Subcooled liquid VP: 0.00017 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):  21.05
       log Kow used: 4.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  36.684 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.64E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.433E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.78  (KowWin est)
  Log Kaw used:  -4.967  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.747
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9165
   Biowin2 (Non-Linear Model)     :   0.9470
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6233  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6141  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3722
   Biowin6 (MITI Non-Linear Model):   0.2124
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2212
 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):  0.0227 Pa (0.00017 mm Hg)
  Log Koa (Koawin est  ): 9.747
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000132 
       Octanol/air (Koa) model:  0.00137 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00476 
       Mackay model           :  0.0105 
       Octanol/air (Koa) model:  0.0988 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 202.5711 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.634 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): 0.00762 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.846E+004
      Log Koc:  4.454 

 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 = 2.983 (BCF = 960.7)
       log Kow used: 4.78 (estimated)

 Volatilization from Water:
    Henry LC:  2.64E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3476  hours   (144.8 days)
    Half-Life from Model Lake : 3.805E+004  hours   (1585 days)

 Removal In Wastewater Treatment:
    Total removal:              69.53  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    68.91  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       0.0157          0.425        1000       
   Water     13.5            900          1000       
   Soil      67.5            1.8e+003     1000       
   Sediment  19              8.1e+003     0          
     Persistence Time: 1.29e+003 hr




                    

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