ChemSpider 2D Image | N-(3,4,5-Trimethoxybenzyl)cyclohexanamine | C16H25NO3

N-(3,4,5-Trimethoxybenzyl)cyclohexanamine

  • Molecular FormulaC16H25NO3
  • Average mass279.375 Da
  • Monoisotopic mass279.183441 Da
  • ChemSpider ID760982

More details:

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

227017-78-9 [RN]
Benzenemethanamine, N-cyclohexyl-3,4,5-trimethoxy- [ACD/Index Name]
N-(3,4,5-Trimethoxybenzyl)cyclohexanamin [German] [ACD/IUPAC Name]
N-(3,4,5-Trimethoxybenzyl)cyclohexanamine [ACD/IUPAC Name]
N-(3,4,5-Triméthoxybenzyl)cyclohexanamine [French] [ACD/IUPAC Name]
Cyclohexyl-(3,4,5-trimethoxy-benzyl)-amine
MFCD01469004 [MDL number]
N-[(3,4,5-trimethoxyphenyl)methyl]cyclohexanamine

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

AG-690/13701809 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 387.8±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 63.7±3.0 kJ/mol
    Flash Point: 165.9±16.0 °C
    Index of Refraction: 1.524
    Molar Refractivity: 79.8±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.02
    ACD/LogD (pH 5.5): -0.09
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 1.04
    ACD/BCF (pH 7.4): 1.28
    ACD/KOC (pH 7.4): 12.08
    Polar Surface Area: 40 Å2
    Polarizability: 31.7±0.5 10-24cm3
    Surface Tension: 40.2±5.0 dyne/cm
    Molar Volume: 260.8±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) =  3.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  365.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  121.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.16E-006  (Modified Grain method)
    Subcooled liquid VP: 5.63E-005 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):  242.4
       log Kow used: 3.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  81.276 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.05E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.342E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.32  (KowWin est)
  Log Kaw used:  -7.685  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.005
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1641
   Biowin2 (Non-Linear Model)     :   0.9990
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4319  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7193  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5730
   Biowin6 (MITI Non-Linear Model):   0.3477
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5499
 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):  0.00751 Pa (5.63E-005 mm Hg)
  Log Koa (Koawin est  ): 11.005
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0004 
       Octanol/air (Koa) model:  0.0248 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0142 
       Mackay model           :  0.031 
       Octanol/air (Koa) model:  0.665 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 308.5360 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.960 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0226 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3895
      Log Koc:  3.591 

 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 = 1.853 (BCF = 71.31)
       log Kow used: 3.32 (estimated)

 Volatilization from Water:
    Henry LC:  5.05E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.938E+006  hours   (8.074E+004 days)
    Half-Life from Model Lake : 2.114E+007  hours   (8.808E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               9.54  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.39  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       0.00348         0.832        1000       
   Water     12.5            900          1000       
   Soil      86.9            1.8e+003     1000       
   Sediment  0.595           8.1e+003     0          
     Persistence Time: 1.71e+003 hr

    Click to predict properties on the Chemicalize site


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