ChemSpider 2D Image | (1R,2S)-2-(Cyclohexylamino)-1,2-diphenylethanol | C20H25NO

(1R,2S)-2-(Cyclohexylamino)-1,2-diphenylethanol

  • Molecular FormulaC20H25NO
  • Average mass295.419 Da
  • Monoisotopic mass295.193604 Da
  • ChemSpider ID2038749

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(1R, 2S)-2-(Cyclohexylamino)-1,2-diphenylethanol
(1R,2S)-2-(Cyclohexylamino)-1,2-diphenylethanol [ACD/IUPAC Name]
(1R,2S)-2-(Cyclohexylamino)-1,2-diphenylethanol [German] [ACD/IUPAC Name]
(1R,2S)-2-(Cyclohexylamino)-1,2-diphényléthanol [French] [ACD/IUPAC Name]
142508-08-5 [RN]
153322-13-5 [RN]
Benzeneethanol, β-(cyclohexylamino)-α-phenyl-, (αR,βS)- [ACD/Index Name]
(1R,2S)-2-Cyclohexylamino-1,2-diphenylethanol
(1R,2S)-2-Cyclohexylamino-1,2-diphenyl-ethanol
[153322-13-5] [RN]
More...

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 438.2±12.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 73.3±3.0 kJ/mol
    Flash Point: 105.0±10.1 °C
    Index of Refraction: 1.596
    Molar Refractivity: 91.6±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.78
    ACD/LogD (pH 5.5): 1.84
    ACD/BCF (pH 5.5): 3.23
    ACD/KOC (pH 5.5): 13.38
    ACD/LogD (pH 7.4): 3.46
    ACD/BCF (pH 7.4): 134.54
    ACD/KOC (pH 7.4): 556.77
    Polar Surface Area: 32 Å2
    Polarizability: 36.3±0.5 10-24cm3
    Surface Tension: 47.7±5.0 dyne/cm
    Molar Volume: 269.3±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) =  4.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  416.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  148.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.5E-009  (Modified Grain method)
    Subcooled liquid VP: 6.23E-008 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):  23.61
       log Kow used: 4.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  144.43 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 :   9.57E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.763E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.39  (KowWin est)
  Log Kaw used:  -9.408  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.798
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1756
   Biowin2 (Non-Linear Model)     :   0.9904
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7747  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6040  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2014
   Biowin6 (MITI Non-Linear Model):   0.0756
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1338
 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):  8.31E-006 Pa (6.23E-008 mm Hg)
  Log Koa (Koawin est  ): 13.798
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.361 
       Octanol/air (Koa) model:  15.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.929 
       Mackay model           :  0.967 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 137.2962 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.935 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.948 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8385
      Log Koc:  3.924 

 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 = 2.032 (BCF = 107.6)
       log Kow used: 4.39 (estimated)

 Volatilization from Water:
    Henry LC:  9.57E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.052E+008  hours   (4.381E+006 days)
    Half-Life from Model Lake : 1.147E+009  hours   (4.78E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              50.14  percent
    Total biodegradation:        0.48  percent
    Total sludge adsorption:    49.66  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       0.00261         1.87         1000       
   Water     15.1            360          1000       
   Soil      80.3            720          1000       
   Sediment  4.54            3.24e+003    0          
     Persistence Time: 809 hr

    Click to predict properties on the Chemicalize site


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