ChemSpider 2D Image | 4-(3-{[2-(Allyloxy)-3-methoxybenzyl]ammonio}propyl)morpholin-4-ium | C18H30N2O3

4-(3-{[2-(Allyloxy)-3-methoxybenzyl]ammonio}propyl)morpholin-4-ium

  • Molecular FormulaC18H30N2O3
  • Average mass322.441 Da
  • Monoisotopic mass322.224548 Da
  • ChemSpider ID5592801

  • Charge - Charge

More details:

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

4-(3-{[2-(Allyloxy)-3-methoxybenzyl]ammonio}propyl)morpholin-4-ium [ACD/IUPAC Name]
4-(3-{[2-(Allyloxy)-3-methoxybenzyl]ammonio}propyl)morpholin-4-ium [German] [ACD/IUPAC Name]
4-(3-{[2-(Allyloxy)-3-méthoxybenzyl]ammonio}propyl)morpholin-4-ium [French] [ACD/IUPAC Name]
Morpholinium, 4-[3-[[[3-methoxy-2-(2-propen-1-yloxy)phenyl]methyl]ammonio]propyl]- [ACD/Index Name]

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

ZINC04504156 [DBID]

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

Density:
Boiling Point: 442.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.9±3.0 kJ/mol
Flash Point: 221.1±28.7 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 2.04
ACD/LogD (pH 5.5): -1.81
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.27
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.05
Polar Surface Area: 49 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) =  1.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  407.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  154.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.58E-007  (Modified Grain method)
    Subcooled liquid VP: 5.46E-006 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):  2608
       log Kow used: 1.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5307.4 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.70E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.171E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.83  (KowWin est)
  Log Kaw used:  -11.820  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.650
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4600
   Biowin2 (Non-Linear Model)     :   0.1698
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1358  (months      )
   Biowin4 (Primary Survey Model) :   3.2852  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3637
   Biowin6 (MITI Non-Linear Model):   0.0906
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9326
 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):  0.000728 Pa (5.46E-006 mm Hg)
  Log Koa (Koawin est  ): 13.650
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00412 
       Octanol/air (Koa) model:  11 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.13 
       Mackay model           :  0.248 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 314.3344 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.500 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.189 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3057
      Log Koc:  3.485 

 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 = 0.707 (BCF = 5.095)
       log Kow used: 1.83 (estimated)

 Volatilization from Water:
    Henry LC:  3.7E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.833E+010  hours   (1.18E+009 days)
    Half-Life from Model Lake :  3.09E+011  hours   (1.288E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.12  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.02  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       3.43e-007       0.789        1000       
   Water     27              1.44e+003    1000       
   Soil      72.9            2.88e+003    1000       
   Sediment  0.0888          1.3e+004     0          
     Persistence Time: 1.74e+003 hr

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