ChemSpider 2D Image | CHEMBRDG-BB 5567768 | C15H23NO2

CHEMBRDG-BB 5567768

  • Molecular FormulaC15H23NO2
  • Average mass249.349 Da
  • Monoisotopic mass249.172882 Da
  • ChemSpider ID677708

More details:

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

356093-86-2 [RN]
Benzenemethanamine, N-cyclohexyl-2,4-dimethoxy- [ACD/Index Name]
CHEMBRDG-BB 5567768
Cyclohexyl-(2,4-dimethoxy-benzyl)-amine
N-(2,4-Dimethoxybenzyl)cyclohexanamin [German] [ACD/IUPAC Name]
N-(2,4-Dimethoxybenzyl)cyclohexanamine [ACD/IUPAC Name]
N-(2,4-Diméthoxybenzyl)cyclohexanamine [French] [ACD/IUPAC Name]
MFCD01469444 [MDL number]
N-[(2,4-dimethoxyphenyl)methyl]cyclohexanamine

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

BAS 01125325 [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: 364.7±27.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 61.1±3.0 kJ/mol
    Flash Point: 153.9±13.2 °C
    Index of Refraction: 1.527
    Molar Refractivity: 73.5±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.29
    ACD/LogD (pH 5.5): 0.20
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.23
    ACD/LogD (pH 7.4): 1.08
    ACD/BCF (pH 7.4): 1.15
    ACD/KOC (pH 7.4): 9.21
    Polar Surface Area: 30 Å2
    Polarizability: 29.1±0.5 10-24cm3
    Surface Tension: 39.3±5.0 dyne/cm
    Molar Volume: 238.9±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) =  3.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  341.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  104.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.45E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000206 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):  99.55
       log Kow used: 3.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  154.16 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.54E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.137E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.97  (KowWin est)
  Log Kaw used:  -6.457  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.427
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0465
   Biowin2 (Non-Linear Model)     :   0.9938
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5563  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6855  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4749
   Biowin6 (MITI Non-Linear Model):   0.2720
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3560
 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):  0.0275 Pa (0.000206 mm Hg)
  Log Koa (Koawin est  ): 10.427
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000109 
       Octanol/air (Koa) model:  0.00656 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00393 
       Mackay model           :  0.00866 
       Octanol/air (Koa) model:  0.344 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 307.7064 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.027 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0063 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1219
      Log Koc:  3.086 

 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 = 2.354 (BCF = 226.1)
       log Kow used: 3.97 (estimated)

 Volatilization from Water:
    Henry LC:  8.54E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.083E+005  hours   (4511 days)
    Half-Life from Model Lake : 1.181E+006  hours   (4.922E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              28.71  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    28.40  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       0.0228          0.834        1000       
   Water     14.9            900          1000       
   Soil      81.8            1.8e+003     1000       
   Sediment  3.27            8.1e+003     0          
     Persistence Time: 1.29e+003 hr

    Click to predict properties on the Chemicalize site


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