ChemSpider 2D Image | 2-{[(4-Cyclohexylphenyl)amino]methyl}phenol | C19H23NO

2-{[(4-Cyclohexylphenyl)amino]methyl}phenol

  • Molecular FormulaC19H23NO
  • Average mass281.392 Da
  • Monoisotopic mass281.177979 Da
  • ChemSpider ID634909

More details:

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

2-{[(4-Cyclohexylphenyl)amino]methyl}phenol [ACD/IUPAC Name]
2-{[(4-Cyclohexylphenyl)amino]methyl}phenol [German] [ACD/IUPAC Name]
2-{[(4-Cyclohexylphényl)amino]méthyl}phénol [French] [ACD/IUPAC Name]
Phenol, 2-[[(4-cyclohexylphenyl)amino]methyl]- [ACD/Index Name]
2-[(4-cyclohexylanilino)methyl]benzenol
2-[(4-cyclohexylanilino)methyl]phenol
329779-31-9 [RN]
AC1LDXT0
AGN-PC-0JVJ3E
HMS1540A19
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AE-848/14252057 [DBID]
TimTec1_002131 [DBID]
ZINC00135857 [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: 450.9±33.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 73.7±3.0 kJ/mol
    Flash Point: 128.1±16.0 °C
    Index of Refraction: 1.625
    Molar Refractivity: 88.1±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.91
    ACD/LogD (pH 5.5): 4.56
    ACD/BCF (pH 5.5): 1701.62
    ACD/KOC (pH 5.5): 7081.58
    ACD/LogD (pH 7.4): 4.57
    ACD/BCF (pH 7.4): 1749.33
    ACD/KOC (pH 7.4): 7280.12
    Polar Surface Area: 32 Å2
    Polarizability: 34.9±0.5 10-24cm3
    Surface Tension: 49.1±3.0 dyne/cm
    Molar Volume: 249.2±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) =  5.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  413.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  155.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.53E-008  (Modified Grain method)
    Subcooled liquid VP: 7.68E-007 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):  1.558
       log Kow used: 5.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.609 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.04E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.389E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.37  (KowWin est)
  Log Kaw used:  -8.541  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.911
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5503
   Biowin2 (Non-Linear Model)     :   0.1965
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4239  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3045  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1196
   Biowin6 (MITI Non-Linear Model):   0.0171
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8132
 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):  0.000102 Pa (7.68E-007 mm Hg)
  Log Koa (Koawin est  ): 13.911
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0293 
       Octanol/air (Koa) model:  20 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.514 
       Mackay model           :  0.701 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 110.7630 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.159 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.608 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.633E+005
      Log Koc:  5.213 

 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 = 3.433 (BCF = 2711)
       log Kow used: 5.37 (estimated)

 Volatilization from Water:
    Henry LC:  7.04E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.395E+007  hours   (5.813E+005 days)
    Half-Life from Model Lake : 1.522E+008  hours   (6.341E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              86.41  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.67  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       0.000837        2.32         1000       
   Water     6.19            900          1000       
   Soil      63.1            1.8e+003     1000       
   Sediment  30.7            8.1e+003     0          
     Persistence Time: 2.58e+003 hr

    Click to predict properties on the Chemicalize site


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