ChemSpider 2D Image | (1S,2R,6S)-2-(Hydroxymethyl)-6-({[(2R)-2-(hydroxymethyl)-3,3-dimethylbutyl](methyl)amino}methyl)-4,4-dimethylcyclohexanol | C18H37NO3

(1S,2R,6S)-2-(Hydroxymethyl)-6-({[(2R)-2-(hydroxymethyl)-3,3-dimethylbutyl](methyl)amino}methyl)-4,4-dimethylcyclohexanol

  • Molecular FormulaC18H37NO3
  • Average mass315.491 Da
  • Monoisotopic mass315.277344 Da
  • ChemSpider ID8790645

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(1S,2R,6S)-2-(Hydroxymethyl)-6-({[(2R)-2-(hydroxymethyl)-3,3-dimethylbutyl](methyl)amino}methyl)-4,4-dimethylcyclohexanol [ACD/IUPAC Name]
(1S,2R,6S)-2-(Hydroxymethyl)-6-({[(2R)-2-(hydroxymethyl)-3,3-dimethylbutyl](methyl)amino}methyl)-4,4-dimethylcyclohexanol [German] [ACD/IUPAC Name]
(1S,2R,6S)-2-(Hydroxyméthyl)-6-({[(2R)-2-(hydroxyméthyl)-3,3-diméthylbutyl](méthyl)amino}méthyl)-4,4-diméthylcyclohexanol [French] [ACD/IUPAC Name]
Cyclohexanemethanol, 2-hydroxy-3-[[[(2R)-2-(hydroxymethyl)-3,3-dimethylbutyl]methylamino]methyl]-5,5-dimethyl-, (1R,2S,3S)- [ACD/Index Name]
(1S,2S,6R)-2-({[(2R)-2-tert-butyl-3-hydroxypropyl](methyl)amino}methyl)-6-(hydroxymethyl)-4,4-dimethylcyclohexan-1-ol
205943-58-4 [RN]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 443.5±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 80.9±6.0 kJ/mol
Flash Point: 197.4±19.0 °C
Index of Refraction: 1.487
Molar Refractivity: 91.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.81
ACD/LogD (pH 5.5): -0.61
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.68
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 9.41
Polar Surface Area: 64 Å2
Polarizability: 36.4±0.5 10-24cm3
Surface Tension: 37.5±3.0 dyne/cm
Molar Volume: 318.7±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) =  2.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  419.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  158.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.39E-010  (Modified Grain method)
    Subcooled liquid VP: 7.91E-009 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):  421.5
       log Kow used: 2.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  32367 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.52E-011  atm-m3/mole
   Group Method:   1.20E-017  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.339E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.79  (KowWin est)
  Log Kaw used:  -8.647  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.437
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5004
   Biowin2 (Non-Linear Model)     :   0.0222
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3028  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1860  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5336
   Biowin6 (MITI Non-Linear Model):   0.1428
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1699
 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):  1.05E-006 Pa (7.91E-009 mm Hg)
  Log Koa (Koawin est  ): 11.437
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.84 
       Octanol/air (Koa) model:  0.0671 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  0.843 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 121.8599 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.053 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  337.3
      Log Koc:  2.528 

 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 = 1.447 (BCF = 28)
       log Kow used: 2.79 (estimated)

 Volatilization from Water:
    Henry LC:  5.52E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.884E+007  hours   (7.85E+005 days)
    Half-Life from Model Lake : 2.055E+008  hours   (8.564E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               4.25  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.14  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       0.0337          2.11         1000       
   Water     16.2            900          1000       
   Soil      83.6            1.8e+003     1000       
   Sediment  0.234           8.1e+003     0          
     Persistence Time: 1.38e+003 hr

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