ChemSpider 2D Image | 4,4'-(3-Oxo-1,5-pentanediyl)bis(N-allyl-N,N-dimethylanilinium) | C27H38N2O

4,4'-(3-Oxo-1,5-pentanediyl)bis(N-allyl-N,N-dimethylanilinium)

  • Molecular FormulaC27H38N2O
  • Average mass406.602 Da
  • Monoisotopic mass406.297302 Da
  • ChemSpider ID1298

  • Charge - Charge

More details:

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

4-(5-{4-[DIMETHYL(PROP-2-ENYL)AMMONIO]PHENYL}-3-OXOPENTYL)-N,N-DIMETHYL-N-PROP-2-ENYLBENZENAMINIUM
4,4'-(3-Oxo-1,5-pentandiyl)bis(N-allyl-N,N-dimethylanilinium) [German] [ACD/IUPAC Name]
4,4'-(3-Oxo-1,5-pentanediyl)bis(N-allyl-N,N-dimethylanilinium) [ACD/IUPAC Name]
4,4'-(3-Oxo-1,5-pentanediyl)bis(N-allyl-N,N-diméthylanilinium) [French] [ACD/IUPAC Name]
[4-[5-[4-(dimethyl-prop-2-enylazaniumyl)phenyl]-3-oxopentyl]phenyl]-dimethyl-prop-2-enylazanium
BW-28C51
EBW

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

BW284C51 [DBID]
ZINC03814201 [DBID]

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: 3
#H bond donors: 0
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 0
ACD/LogP: -3.01
ACD/LogD (pH 5.5): -4.29
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.29
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 17 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) =  -4.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  787.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  346.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.57E-019  (Modified Grain method)
    Subcooled liquid VP: 7.35E-016 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):  1e+006
       log Kow used: -4.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.4848e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.72E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.400E-026 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -4.06  (KowWin est)
  Log Kaw used:  -17.818  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.758
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6701
   Biowin2 (Non-Linear Model)     :   0.1126
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1284  (months      )
   Biowin4 (Primary Survey Model) :   3.1018  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1983
   Biowin6 (MITI Non-Linear Model):   0.0043
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6560
 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):  9.8E-014 Pa (7.35E-016 mm Hg)
  Log Koa (Koawin est  ): 13.758
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.06E+007 
       Octanol/air (Koa) model:  14.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  86.1117 E-12 cm3/molecule-sec
      Half-Life =     0.124 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.491 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.458E+005
      Log Koc:  5.391 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -4.06 (estimated)

 Volatilization from Water:
    Henry LC:  3.72E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.174E+016  hours   (1.322E+015 days)
    Half-Life from Model Lake : 3.462E+017  hours   (1.443E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       0.00162         2.37         1000       
   Water     49.6            1.44e+003    1000       
   Soil      50.3            2.88e+003    1000       
   Sediment  0.0963          1.3e+004     0          
     Persistence Time: 1.16e+003 hr

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