ChemSpider 2D Image | N-Allyl-N-[2-(4-biphenylyloxy)ethyl]-2-propen-1-aminium | C20H24NO

N-Allyl-N-[2-(4-biphenylyloxy)ethyl]-2-propen-1-aminium

  • Molecular FormulaC20H24NO
  • Average mass294.410 Da
  • Monoisotopic mass294.185242 Da
  • ChemSpider ID5764147

  • Charge - Charge

More details:

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

2-Propen-1-aminium, N-[2-([1,1'-biphenyl]-4-yloxy)ethyl]-N-2-propen-1-yl- [ACD/Index Name]
N-Allyl-N-[2-(4-biphenylyloxy)ethyl]-2-propen-1-aminium [ACD/IUPAC Name]
N-Allyl-N-[2-(4-biphenylyloxy)ethyl]-2-propen-1-aminium [German] [ACD/IUPAC Name]
N-Allyl-N-[2-(4-biphénylyloxy)éthyl]-2-propén-1-aminium [French] [ACD/IUPAC Name]

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

ZINC04986106 [DBID]

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

Density:
Boiling Point: 420.3±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.4±3.0 kJ/mol
Flash Point: 123.3±29.7 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.77
ACD/LogD (pH 5.5): 3.58
ACD/BCF (pH 5.5): 132.31
ACD/KOC (pH 5.5): 423.17
ACD/LogD (pH 7.4): 4.95
ACD/BCF (pH 7.4): 3126.98
ACD/KOC (pH 7.4): 10000.93
Polar Surface Area: 14 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) =  5.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  399.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  138.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.18E-007  (Modified Grain method)
    Subcooled liquid VP: 8.71E-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):  4.697
       log Kow used: 5.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.25195 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.78E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.080E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.23  (KowWin est)
  Log Kaw used:  -5.944  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.174
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6626
   Biowin2 (Non-Linear Model)     :   0.6608
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2599  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2184  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2584
   Biowin6 (MITI Non-Linear Model):   0.0765
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0386
 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):  0.00116 Pa (8.71E-006 mm Hg)
  Log Koa (Koawin est  ): 11.174
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00258 
       Octanol/air (Koa) model:  0.0366 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0853 
       Mackay model           :  0.171 
       Octanol/air (Koa) model:  0.746 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 192.1317 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.668 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.400000 E-17 cm3/molecule-sec
      Half-Life =     0.477 Days (at 7E11 mol/cm3)
      Half-Life =     11.460 Hrs
   Fraction sorbed to airborne particulates (phi): 0.128 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.324E+005
      Log Koc:  5.366 

 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 = 3.325 (BCF = 2111)
       log Kow used: 5.23 (estimated)

 Volatilization from Water:
    Henry LC:  2.78E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.608E+004  hours   (1503 days)
    Half-Life from Model Lake : 3.937E+005  hours   (1.64E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              83.77  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.05  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       0.029           1.2          1000       
   Water     9.17            900          1000       
   Soil      56.6            1.8e+003     1000       
   Sediment  34.2            8.1e+003     0          
     Persistence Time: 1.7e+003 hr

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