ChemSpider 2D Image | N-[2-(3,4-Dimethoxyphenyl)ethyl]cyclohexanamine | C16H25NO2

N-[2-(3,4-Dimethoxyphenyl)ethyl]cyclohexanamine

  • Molecular FormulaC16H25NO2
  • Average mass263.375 Da
  • Monoisotopic mass263.188538 Da
  • ChemSpider ID677714

More details:






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

93285-86-0 [RN]
Benzeneethanamine, N-cyclohexyl-3,4-dimethoxy- [ACD/Index Name]
Cyclohexyl-[2-(3,4-dimethoxy-phenyl)-ethyl]-amine
N-[2-(3,4-Dimethoxyphenyl)ethyl]cyclohexanamin [German] [ACD/IUPAC Name]
N-[2-(3,4-Dimethoxyphenyl)ethyl]cyclohexanamine [ACD/IUPAC Name]
N-[2-(3,4-Diméthoxyphényl)éthyl]cyclohexanamine [French] [ACD/IUPAC Name]
[2-(3,4-dimethoxyphenyl)ethyl]cyclohexylamine
AC1LFBDV
AG-690/13701792
AGN-PC-0ONLNX
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 09965474 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 381.5±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.0±3.0 kJ/mol
Flash Point: 162.5±13.2 °C
Index of Refraction: 1.524
Molar Refractivity: 78.1±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.39
ACD/LogD (pH 5.5): -0.01
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.26
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.69
Polar Surface Area: 30 Å2
Polarizability: 31.0±0.5 10-24cm3
Surface Tension: 39.1±5.0 dyne/cm
Molar Volume: 255.2±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) =  3.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  353.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  112.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.49E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000109 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):  135.4
       log Kow used: 3.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  47.285 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.13E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.814E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.72  (KowWin est)
  Log Kaw used:  -6.335  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.055
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0945
   Biowin2 (Non-Linear Model)     :   0.9957
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4505  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5967  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4826
   Biowin6 (MITI Non-Linear Model):   0.2769
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2676
 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):  0.0145 Pa (0.000109 mm Hg)
  Log Koa (Koawin est  ): 10.055
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000206 
       Octanol/air (Koa) model:  0.00279 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0074 
       Mackay model           :  0.0162 
       Octanol/air (Koa) model:  0.182 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 157.0741 E-12 cm3/molecule-sec
      Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.817 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0118 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2249
      Log Koc:  3.352 

 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 = 2.163 (BCF = 145.6)
       log Kow used: 3.72 (estimated)

 Volatilization from Water:
    Henry LC:  1.13E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.409E+004  hours   (3504 days)
    Half-Life from Model Lake : 9.175E+005  hours   (3.823E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              19.08  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.85  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       0.0383          1.63         1000       
   Water     14.7            900          1000       
   Soil      83.4            1.8e+003     1000       
   Sediment  1.8             8.1e+003     0          
     Persistence Time: 1.33e+003 hr




                    

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