ChemSpider 2D Image | 4-[2-({[5-(4-Bromo-2-methylphenyl)-2-furyl]methyl}ammonio)ethyl]morpholin-4-ium | C18H25BrN2O2

4-[2-({[5-(4-Bromo-2-methylphenyl)-2-furyl]methyl}ammonio)ethyl]morpholin-4-ium

  • Molecular FormulaC18H25BrN2O2
  • Average mass381.306 Da
  • Monoisotopic mass380.108826 Da
  • ChemSpider ID6371226

  • Charge - Charge

More details:

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

4-[2-({[5-(4-Brom-2-methylphenyl)-2-furyl]methyl}ammonio)ethyl]morpholin-4-ium [German] [ACD/IUPAC Name]
4-[2-({[5-(4-Bromo-2-methylphenyl)-2-furyl]methyl}ammonio)ethyl]morpholin-4-ium [ACD/IUPAC Name]
4-[2-({[5-(4-Bromo-2-méthylphényl)-2-furyl]méthyl}ammonio)éthyl]morpholin-4-ium [French] [ACD/IUPAC Name]
Morpholinium, 4-[2-[[[5-(4-bromo-2-methylphenyl)-2-furanyl]methyl]ammonio]ethyl]- [ACD/Index Name]

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

ZINC06743524 [DBID]

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

Density:
Boiling Point: 456.8±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.7±3.0 kJ/mol
Flash Point: 230.1±27.3 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.33
ACD/LogD (pH 5.5): 0.75
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.30
ACD/LogD (pH 7.4): 2.64
ACD/BCF (pH 7.4): 36.85
ACD/KOC (pH 7.4): 259.33
Polar Surface Area: 43 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) =  3.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  446.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.18E-008  (Modified Grain method)
    Subcooled liquid VP: 5.96E-007 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):  50.57
       log Kow used: 3.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2337.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.04E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.165E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.42  (KowWin est)
  Log Kaw used:  -11.079  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.499
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1125
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9111  (months      )
   Biowin4 (Primary Survey Model) :   2.8240  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0950
   Biowin6 (MITI Non-Linear Model):   0.0038
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6031
 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):  7.95E-005 Pa (5.96E-007 mm Hg)
  Log Koa (Koawin est  ): 14.499
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0378 
       Octanol/air (Koa) model:  77.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.577 
       Mackay model           :  0.751 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 299.6497 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.700 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.664 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.06E+004
      Log Koc:  4.704 

 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 = 1.931 (BCF = 85.27)
       log Kow used: 3.42 (estimated)

 Volatilization from Water:
    Henry LC:  2.04E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.59E+009  hours   (2.329E+008 days)
    Half-Life from Model Lake : 6.098E+010  hours   (2.541E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              11.34  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.17  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       2.85e-006       0.857        1000       
   Water     9.36            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.658           1.3e+004     0          
     Persistence Time: 2.81e+003 hr

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