ChemSpider 2D Image | [(1R,2S)-2-(Benzylamino)cyclohexyl]methanol | C14H21NO

[(1R,2S)-2-(Benzylamino)cyclohexyl]methanol

  • Molecular FormulaC14H21NO
  • Average mass219.323 Da
  • Monoisotopic mass219.162308 Da
  • ChemSpider ID746082

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(+)-Benzyl(cis-2-[hydroxymethyl]cyclohexyl)amine
[(1R,2S)-2-(Benzylamino)cyclohexyl]methanol [ACD/IUPAC Name]
[(1R,2S)-2-(Benzylamino)cyclohexyl]methanol [German] [ACD/IUPAC Name]
[(1R,2S)-2-(Benzylamino)cyclohexyl]méthanol [French] [ACD/IUPAC Name]
Cyclohexanemethanol, 2-[(phenylmethyl)amino]-, (1R,2S)- [ACD/Index Name]
MFCD00151395 [MDL number]
((1R,2S)-2-(Benzylamino)cyclohexyl)methanol
(-)-Cis-2-benzylaminocyclohexanem ethanol
(-)-cis-2-Benzylaminocyclohexanemethanol
(-)Cis-N-Benzyl-2-(hydroxymethyl) cyclohexylamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

405094_ALDRICH [DBID]
8393598 [DBID]
MFCD00151396 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 352.8±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 63.1±3.0 kJ/mol
Flash Point: 111.8±11.0 °C
Index of Refraction: 1.553
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: 2.36
ACD/LogD (pH 5.5): -0.49
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.19
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.45
Polar Surface Area: 32 Å2
Polarizability: 26.5±0.5 10-24cm3
Surface Tension: 43.1±5.0 dyne/cm
Molar Volume: 209.2±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) =  2.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  346.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  102.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.16E-006  (Modified Grain method)
    Subcooled liquid VP: 6.67E-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):  1561
       log Kow used: 2.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10837 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.19E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.145E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.76  (KowWin est)
  Log Kaw used:  -8.313  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.073
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0838
   Biowin2 (Non-Linear Model)     :   0.9806
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9209  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7089  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3927
   Biowin6 (MITI Non-Linear Model):   0.1834
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5047
 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):  0.000889 Pa (6.67E-006 mm Hg)
  Log Koa (Koawin est  ): 11.073
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00337 
       Octanol/air (Koa) model:  0.029 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.109 
       Mackay model           :  0.213 
       Octanol/air (Koa) model:  0.699 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 117.2502 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.095 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.161 (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 = 0.773 (BCF = 5.934)
       log Kow used: 2.76 (estimated)

 Volatilization from Water:
    Henry LC:  1.19E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.286E+006  hours   (3.036E+005 days)
    Half-Life from Model Lake : 7.949E+007  hours   (3.312E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               4.10  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.99  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       0.00237         2.19         1000       
   Water     17.6            360          1000       
   Soil      82.2            720          1000       
   Sediment  0.19            3.24e+003    0          
     Persistence Time: 761 hr

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