ChemSpider 2D Image | 3-Carboxy-N,N,N-trimethyl-2-{[4-(1-pyrenyl)butanoyl]oxy}-1-propanaminium | C27H30NO4

3-Carboxy-N,N,N-trimethyl-2-{[4-(1-pyrenyl)butanoyl]oxy}-1-propanaminium

  • Molecular FormulaC27H30NO4
  • Average mass432.531 Da
  • Monoisotopic mass432.216949 Da
  • ChemSpider ID117995
  • Charge - Charge


More details:






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

1-Propanaminium, 3-carboxy-N,N,N-trimethyl-2-[1-oxo-4-(1-pyrenyl)butoxy]- [ACD/Index Name]
3-Carboxy-N,N,N-trimethyl-2-{[4-(1-pyrenyl)butanoyl]oxy}-1-propanaminium [ACD/IUPAC Name]
3-Carboxy-N,N,N-trimethyl-2-{[4-(1-pyrenyl)butanoyl]oxy}-1-propanaminium [German] [ACD/IUPAC Name]
3-Carboxy-N,N,N-triméthyl-2-{[4-(1-pyrényl)butanoyl]oxy}-1-propanaminium [French] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 1.39
ACD/LogD (pH 5.5): 1.39
ACD/BCF (pH 5.5): 9.29
ACD/KOC (pH 5.5): 253.66
ACD/LogD (pH 7.4): 1.39
ACD/BCF (pH 7.4): 9.34
ACD/KOC (pH 7.4): 255.10
Polar Surface Area: 64 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) =  1.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  750.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  329.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.65E-018  (Modified Grain method)
    Subcooled liquid VP: 7.39E-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):  9.698
       log Kow used: 1.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00045909 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.85E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.555E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.85  (KowWin est)
  Log Kaw used:  -20.934  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.784
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1859
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8739  (months      )
   Biowin4 (Primary Survey Model) :   3.0674  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1075
   Biowin6 (MITI Non-Linear Model):   0.0295
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5243
 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):  9.85E-013 Pa (7.39E-015 mm Hg)
  Log Koa (Koawin est  ): 22.784
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.04E+006 
       Octanol/air (Koa) model:  1.49E+010 
   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 = 147.7165 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.869 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    :  1.424E+005
      Log Koc:  5.153 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.710E-002  L/mol-sec
  Kb Half-Life at pH 8:     170.326  days   
  Kb Half-Life at pH 7:       4.663  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 1.85 (estimated)

 Volatilization from Water:
    Henry LC:  2.85E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.272E+019  hours   (1.78E+018 days)
    Half-Life from Model Lake : 4.661E+020  hours   (1.942E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               2.13  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.03  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       7.32e-008       1.74         1000       
   Water     26.5            1.44e+003    1000       
   Soil      73.4            2.88e+003    1000       
   Sediment  0.089           1.3e+004     0          
     Persistence Time: 1.76e+003 hr




                    

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