ChemSpider 2D Image | 4-Hydroxy-N-{(2R)-2-hydroxy-3-[2-methoxy-4-(methoxycarbonyl)phenoxy]propyl}cyclohexanaminium | C18H28NO6

4-Hydroxy-N-{(2R)-2-hydroxy-3-[2-methoxy-4-(methoxycarbonyl)phenoxy]propyl}cyclohexanaminium

  • Molecular FormulaC18H28NO6
  • Average mass354.418 Da
  • Monoisotopic mass354.191101 Da
  • ChemSpider ID7814075

  • Charge - Charge

    defined stereocentres - 1 of 3 defined stereocentres

More details:

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

4-Hydroxy-N-{(2R)-2-hydroxy-3-[2-methoxy-4-(methoxycarbonyl)phenoxy]propyl}cyclohexanaminium [ACD/IUPAC Name]
4-Hydroxy-N-{(2R)-2-hydroxy-3-[2-methoxy-4-(methoxycarbonyl)phenoxy]propyl}cyclohexanaminium [German] [ACD/IUPAC Name]
4-Hydroxy-N-{(2R)-2-hydroxy-3-[2-méthoxy-4-(méthoxycarbonyl)phénoxy]propyl}cyclohexanaminium [French] [ACD/IUPAC Name]
Cyclohexanaminium, 4-hydroxy-N-[(2R)-2-hydroxy-3-[2-methoxy-4-(methoxycarbonyl)phenoxy]propyl]- [ACD/Index Name]

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

ZINC08428514 [DBID]

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

Density:
Boiling Point: 547.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 87.0±3.0 kJ/mol
Flash Point: 284.8±30.1 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 1.16
ACD/LogD (pH 5.5): -1.85
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.64
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.63
Polar Surface Area: 102 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  471.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.85E-012  (Modified Grain method)
    Subcooled liquid VP: 4.63E-010 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):  7638
       log Kow used: 1.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  95340 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.18E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.779E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.05  (KowWin est)
  Log Kaw used:  -14.317  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.367
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4886
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7865  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0232  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9279
   Biowin6 (MITI Non-Linear Model):   0.7279
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8463
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  6.17E-008 Pa (4.63E-010 mm Hg)
  Log Koa (Koawin est  ): 15.367
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  48.6 
       Octanol/air (Koa) model:  571 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 141.4883 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.907 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.238E-002  L/mol-sec
  Kb Half-Life at pH 8:     358.494  days   
  Kb Half-Life at pH 7:       9.815  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = -0.542 (BCF = 0.2873)
       log Kow used: 1.05 (estimated)

 Volatilization from Water:
    Henry LC:  1.18E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.328E+012  hours   (3.887E+011 days)
    Half-Life from Model Lake : 1.018E+014  hours   (4.24E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       6.49e-006       1.81         1000       
   Water     34.2            360          1000       
   Soil      65.8            720          1000       
   Sediment  0.0691          3.24e+003    0          
     Persistence Time: 613 hr

Click to predict properties on the Chemicalize site


Advertisement