Found 8 results

Search term: MF = 'C_{25}H_{50}NO_{4}'
ChemSpider 2D Image | (2S,6R)-6-(Carboxymethyl)-2-heptadecyl-2-hydroxy-4,4-dimethylmorpholin-4-ium | C25H50NO4

(2S,6R)-6-(Carboxymethyl)-2-heptadecyl-2-hydroxy-4,4-dimethylmorpholin-4-ium

  • Molecular FormulaC25H50NO4
  • Average mass428.668 Da
  • Monoisotopic mass428.373444 Da
  • ChemSpider ID8021155

  • Charge - Charge

    defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2S,6R)-6-(Carboxymethyl)-2-heptadecyl-2-hydroxy-4,4-dimethylmorpholin-4-ium [ACD/IUPAC Name]
(2S,6R)-6-(Carboxymethyl)-2-heptadecyl-2-hydroxy-4,4-dimethylmorpholin-4-ium [German] [ACD/IUPAC Name]
(2S,6R)-6-(Carboxyméthyl)-2-heptadécyl-2-hydroxy-4,4-diméthylmorpholin-4-ium [French] [ACD/IUPAC Name]
Morpholinium, 6-(carboxymethyl)-2-heptadecyl-2-hydroxy-4,4-dimethyl-, (2S,6R)- [ACD/Index Name]

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 0
ACD/LogP: 2.33
ACD/LogD (pH 5.5): 2.58
ACD/BCF (pH 5.5): 74.63
ACD/KOC (pH 5.5): 1121.04
ACD/LogD (pH 7.4): 2.59
ACD/BCF (pH 7.4): 76.49
ACD/KOC (pH 7.4): 1148.95
Polar Surface Area: 67 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) =  5.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  667.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  290.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.15E-018  (Modified Grain method)
    Subcooled liquid VP: 1.03E-015 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):  0.1694
       log Kow used: 5.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0040087 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Surfactants-cationic-acid
       Surfactants-anionic-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.28E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.829E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.24  (KowWin est)
  Log Kaw used:  -19.281  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.521
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1933
   Biowin2 (Non-Linear Model)     :   0.0032
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6940  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7207  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5710
   Biowin6 (MITI Non-Linear Model):   0.3858
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3215
 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):  1.37E-013 Pa (1.03E-015 mm Hg)
  Log Koa (Koawin est  ): 24.521
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.18E+007 
       Octanol/air (Koa) model:  8.15E+011 
   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 =  88.1603 E-12 cm3/molecule-sec
      Half-Life =     0.121 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.456 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    :  1498
      Log Koc:  3.175 

 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 = 1.850 (BCF = 70.79)
       log Kow used: 5.24 (estimated)

 Volatilization from Water:
    Henry LC:  1.28E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  9.47E+017  hours   (3.946E+016 days)
    Half-Life from Model Lake : 1.033E+019  hours   (4.305E+017 days)

 Removal In Wastewater Treatment:
    Total removal:              83.98  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.26  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       1.3e-005        2.91         1000       
   Water     6.88            900          1000       
   Soil      66.9            1.8e+003     1000       
   Sediment  26.2            8.1e+003     0          
     Persistence Time: 2.46e+003 hr

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