ChemSpider 2D Image | 3-AMINO-4-CYCLOHEXYL-1-(PYRIDIN-4-YLOXY)BUTAN-2-OL | C15H24N2O2

3-AMINO-4-CYCLOHEXYL-1-(PYRIDIN-4-YLOXY)BUTAN-2-OL

  • Molecular FormulaC15H24N2O2
  • Average mass264.363 Da
  • Monoisotopic mass264.183777 Da
  • ChemSpider ID392954
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(2R,3S)-3-Amino-4-cyclohexyl-1-(4-pyridinyloxy)-2-butanol [ACD/IUPAC Name]
(2R,3S)-3-Amino-4-cyclohexyl-1-(4-pyridinyloxy)-2-butanol [German] [ACD/IUPAC Name]
(2R,3S)-3-Amino-4-cyclohexyl-1-(4-pyridinyloxy)-2-butanol [French] [ACD/IUPAC Name]
3-AMINO-4-CYCLOHEXYL-1-(PYRIDIN-4-YLOXY)BUTAN-2-OL
Cyclohexanepropanol, β-amino-α-[(4-pyridinyloxy)methyl]-, (αR,βS)- [ACD/Index Name]
Cyclohexylstatine Type Residue
PCH

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

Density: 1.1±0.1 g/cm3
Boiling Point: 450.5±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.8±3.0 kJ/mol
Flash Point: 226.2±25.9 °C
Index of Refraction: 1.541
Molar Refractivity: 75.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.53
ACD/LogD (pH 5.5): -1.60
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.58
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 10.36
Polar Surface Area: 68 Å2
Polarizability: 30.0±0.5 10-24cm3
Surface Tension: 47.2±3.0 dyne/cm
Molar Volume: 240.6±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) =  2.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  381.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  138.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.53E-008  (Modified Grain method)
    Subcooled liquid VP: 6.35E-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):  3650
       log Kow used: 2.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.5151e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.86E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.317E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.04  (KowWin est)
  Log Kaw used:  -12.441  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.481
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9116
   Biowin2 (Non-Linear Model)     :   0.8902
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5271  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6974  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4232
   Biowin6 (MITI Non-Linear Model):   0.2090
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7432
 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):  8.47E-005 Pa (6.35E-007 mm Hg)
  Log Koa (Koawin est  ): 14.481
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0354 
       Octanol/air (Koa) model:  74.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.561 
       Mackay model           :  0.739 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  81.8851 E-12 cm3/molecule-sec
      Half-Life =     0.131 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.567 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.65 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1809
      Log Koc:  3.257 

 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 = 0.218 (BCF = 1.653)
       log Kow used: 2.04 (estimated)

 Volatilization from Water:
    Henry LC:  8.86E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.074E+011  hours   (4.477E+009 days)
    Half-Life from Model Lake : 1.172E+012  hours   (4.884E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.28  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.19  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       2.09e-007       3.13         1000       
   Water     22.3            900          1000       
   Soil      77.6            1.8e+003     1000       
   Sediment  0.0903          8.1e+003     0          
     Persistence Time: 1.44e+003 hr




                    

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