ChemSpider 2D Image | 1-[4-(5-Isopropyl-2-methylphenoxy)butyl]pyrrolidinium | C18H30NO

1-[4-(5-Isopropyl-2-methylphenoxy)butyl]pyrrolidinium

  • Molecular FormulaC18H30NO
  • Average mass276.436 Da
  • Monoisotopic mass276.232178 Da
  • ChemSpider ID1420061

  • Charge - Charge

More details:

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

1-[4-(5-Isopropyl-2-methylphenoxy)butyl]pyrrolidinium [ACD/IUPAC Name]
1-[4-(5-Isopropyl-2-methylphenoxy)butyl]pyrrolidinium [German] [ACD/IUPAC Name]
1-[4-(5-Isopropyl-2-méthylphénoxy)butyl]pyrrolidinium [French] [ACD/IUPAC Name]
Pyrrolidinium, 1-[4-[2-methyl-5-(1-methylethyl)phenoxy]butyl]- [ACD/Index Name]

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

ZINC02183538 [DBID]

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

Density:
Boiling Point: 381.1±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.9±3.0 kJ/mol
Flash Point: 112.3±28.8 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.19
ACD/LogD (pH 5.5): 1.72
ACD/BCF (pH 5.5): 2.16
ACD/KOC (pH 5.5): 7.98
ACD/LogD (pH 7.4): 2.05
ACD/BCF (pH 7.4): 4.60
ACD/KOC (pH 7.4): 16.97
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) =  5.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  351.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  116.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.49E-005  (Modified Grain method)
    Subcooled liquid VP: 0.00012 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):  2.716
       log Kow used: 5.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8211 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.17E-007  atm-m3/mole
   Group Method:   1.73E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.988E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.63  (KowWin est)
  Log Kaw used:  -4.598  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.228
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6524
   Biowin2 (Non-Linear Model)     :   0.5688
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1279  (months      )
   Biowin4 (Primary Survey Model) :   3.1024  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3369
   Biowin6 (MITI Non-Linear Model):   0.2125
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3354
 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):  0.016 Pa (0.00012 mm Hg)
  Log Koa (Koawin est  ): 10.228
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000188 
       Octanol/air (Koa) model:  0.00415 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00673 
       Mackay model           :  0.0148 
       Octanol/air (Koa) model:  0.249 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 169.5609 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.757 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0108 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.58E+004
      Log Koc:  4.747 

 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 = 3.632 (BCF = 4289)
       log Kow used: 5.63 (estimated)

 Volatilization from Water:
    Henry LC:  1.73E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      563.4  hours   (23.47 days)
    Half-Life from Model Lake :       6285  hours   (261.9 days)

 Removal In Wastewater Treatment:
    Total removal:              89.72  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.96  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       0.0229          1.51         1000       
   Water     4.66            1.44e+003    1000       
   Soil      44.5            2.88e+003    1000       
   Sediment  50.8            1.3e+004     0          
     Persistence Time: 3.12e+003 hr

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