ChemSpider 2D Image | 4-[2-({(2S)-2-[(1R,2S)-1-Hydroxy-7-methoxy-5,8-dimethyl-1,2,3,4-tetrahydro-2-naphthalenyl]propanoyl}amino)ethyl]morpholin-4-ium | C22H35N2O4

4-[2-({(2S)-2-[(1R,2S)-1-Hydroxy-7-methoxy-5,8-dimethyl-1,2,3,4-tetrahydro-2-naphthalenyl]propanoyl}amino)ethyl]morpholin-4-ium

  • Molecular FormulaC22H35N2O4
  • Average mass391.524 Da
  • Monoisotopic mass391.259125 Da
  • ChemSpider ID10057535

  • Charge - Charge

    defined stereocentres - 3 of 3 defined stereocentres

More details:

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

4-[2-({(2S)-2-[(1R,2S)-1-Hydroxy-7-méthoxy-5,8-diméthyl-1,2,3,4-tétrahydro-2-naphtalényl]propanoyl}amino)éthyl]morpholin-4-ium [French] [ACD/IUPAC Name]
4-[2-({(2S)-2-[(1R,2S)-1-Hydroxy-7-methoxy-5,8-dimethyl-1,2,3,4-tetrahydro-2-naphthalenyl]propanoyl}amino)ethyl]morpholin-4-ium [ACD/IUPAC Name]
4-[2-({(2S)-2-[(1R,2S)-1-Hydroxy-7-methoxy-5,8-dimethyl-1,2,3,4-tetrahydro-2-naphthalinyl]propanoyl}amino)ethyl]morpholin-4-ium [German] [ACD/IUPAC Name]
Morpholinium, 4-[2-[[(2S)-1-oxo-2-[(1R,2S)-1,2,3,4-tetrahydro-1-hydroxy-7-methoxy-5,8-dimethyl-2-naphthalenyl]propyl]amino]ethyl]- [ACD/Index Name]

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

ZINC04222571 [DBID]

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

Density:
Boiling Point: 608.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 95.0±3.0 kJ/mol
Flash Point: 321.6±31.5 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.36
ACD/LogD (pH 5.5): 0.91
ACD/BCF (pH 5.5): 1.64
ACD/KOC (pH 5.5): 25.27
ACD/LogD (pH 7.4): 1.89
ACD/BCF (pH 7.4): 15.76
ACD/KOC (pH 7.4): 242.32
Polar Surface Area: 72 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) =  2.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  549.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.95E-014  (Modified Grain method)
    Subcooled liquid VP: 5.53E-012 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):  45.29
       log Kow used: 2.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15420 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 :   3.56E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.347E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.21  (KowWin est)
  Log Kaw used:  -17.837  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.047
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6738
   Biowin2 (Non-Linear Model)     :   0.4012
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8958  (months      )
   Biowin4 (Primary Survey Model) :   3.1930  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1357
   Biowin6 (MITI Non-Linear Model):   0.0228
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5144
 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):  7.37E-010 Pa (5.53E-012 mm Hg)
  Log Koa (Koawin est  ): 20.047
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.07E+003 
       Octanol/air (Koa) model:  2.74E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 386.5465 E-12 cm3/molecule-sec
      Half-Life =     0.028 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.923 Min
   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    :  1077
      Log Koc:  3.032 

 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 = 1.003 (BCF = 10.07)
       log Kow used: 2.21 (estimated)

 Volatilization from Water:
    Henry LC:  3.56E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.25E+016  hours   (1.354E+015 days)
    Half-Life from Model Lake : 3.546E+017  hours   (1.477E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               2.49  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.39  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       5.8e-008        0.664        1000       
   Water     19              1.44e+003    1000       
   Soil      80.9            2.88e+003    1000       
   Sediment  0.0995          1.3e+004     0          
     Persistence Time: 2.1e+003 hr

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