ChemSpider 2D Image | {2-[(Cyclohexylamino)methyl]phenyl}methanol | C14H21NO

{2-[(Cyclohexylamino)methyl]phenyl}methanol

  • Molecular FormulaC14H21NO
  • Average mass219.323 Da
  • Monoisotopic mass219.162308 Da
  • ChemSpider ID603965

More details:

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

{2-[(Cyclohexylamino)methyl]phenyl}methanol [ACD/IUPAC Name]
{2-[(Cyclohexylamino)methyl]phenyl}methanol [German] [ACD/IUPAC Name]
{2-[(Cyclohexylamino)méthyl]phényl}méthanol [French] [ACD/IUPAC Name]
Benzenemethanol, 2-[(cyclohexylamino)methyl]- [ACD/Index Name]
(2-((Cyclohexylamino)methyl)phenyl)methanol
(2-Cyclohexylaminomethyl-phenyl)-methanol
[2-[(cyclohexylamino)methyl]phenyl]methanol
356539-09-8 [RN]
436099-68-2 [RN]
MFCD03119378 [MDL number]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 02984885 [DBID]
MFCD03306013 [DBID]
TimTec1_007156 [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: 360.2±22.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 63.9±3.0 kJ/mol
    Flash Point: 117.7±13.0 °C
    Index of Refraction: 1.556
    Molar Refractivity: 66.9±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.56
    ACD/LogD (pH 5.5): -0.55
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.12
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.20
    Polar Surface Area: 32 Å2
    Polarizability: 26.5±0.5 10-24cm3
    Surface Tension: 44.0±5.0 dyne/cm
    Molar Volume: 208.1±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) =  2.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  349.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  105.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.81E-007  (Modified Grain method)
    Subcooled liquid VP: 5.35E-006 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):  1210
       log Kow used: 2.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10678 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.85E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.101E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.89  (KowWin est)
  Log Kaw used:  -8.395  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.285
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9557
   Biowin2 (Non-Linear Model)     :   0.8930
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8989  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7040  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2866
   Biowin6 (MITI Non-Linear Model):   0.1416
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1891
 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):  0.000713 Pa (5.35E-006 mm Hg)
  Log Koa (Koawin est  ): 11.285
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00421 
       Octanol/air (Koa) model:  0.0473 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.132 
       Mackay model           :  0.252 
       Octanol/air (Koa) model:  0.791 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 115.3590 E-12 cm3/molecule-sec
      Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.113 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.192 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  227.8
      Log Koc:  2.358 

 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 = 0.873 (BCF = 7.468)
       log Kow used: 2.89 (estimated)

 Volatilization from Water:
    Henry LC:  9.85E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.803E+006  hours   (3.668E+005 days)
    Half-Life from Model Lake : 9.603E+007  hours   (4.001E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               4.86  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.74  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       0.00201         2.23         1000       
   Water     17.2            360          1000       
   Soil      82.6            720          1000       
   Sediment  0.235           3.24e+003    0          
     Persistence Time: 766 hr

    Click to predict properties on the Chemicalize site


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