ChemSpider 2D Image | 1-[4-(4-Isopropylphenoxy)butyl]piperidinium | C18H30NO

1-[4-(4-Isopropylphenoxy)butyl]piperidinium

  • Molecular FormulaC18H30NO
  • Average mass276.436 Da
  • Monoisotopic mass276.232178 Da
  • ChemSpider ID1691989

  • Charge - Charge

More details:

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

1-[4-(4-Isopropylphenoxy)butyl]piperidinium [ACD/IUPAC Name]
1-[4-(4-Isopropylphenoxy)butyl]piperidinium [German] [ACD/IUPAC Name]
1-[4-(4-Isopropylphénoxy)butyl]pipéridinium [French] [ACD/IUPAC Name]
Piperidinium, 1-[4-[4-(1-methylethyl)phenoxy]butyl]- [ACD/Index Name]

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

ZINC02932804 [DBID]

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

Density:
Boiling Point: 384.7±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.3±3.0 kJ/mol
Flash Point: 113.3±28.3 °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: 5.30
ACD/LogD (pH 5.5): 1.84
ACD/BCF (pH 5.5): 2.69
ACD/KOC (pH 5.5): 9.52
ACD/LogD (pH 7.4): 2.70
ACD/BCF (pH 7.4): 19.94
ACD/KOC (pH 7.4): 70.58
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) =  5.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  352.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  111.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.59E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000113 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):  3.033
       log Kow used: 5.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.8501 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.42E-007  atm-m3/mole
   Group Method:   2.28E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.900E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.57  (KowWin est)
  Log Kaw used:  -4.518  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.088
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5977
   Biowin2 (Non-Linear Model)     :   0.4256
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2027  (months      )
   Biowin4 (Primary Survey Model) :   3.1709  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3233
   Biowin6 (MITI Non-Linear Model):   0.2209
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1791
 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):  0.0151 Pa (0.000113 mm Hg)
  Log Koa (Koawin est  ): 10.088
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000199 
       Octanol/air (Koa) model:  0.00301 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00714 
       Mackay model           :  0.0157 
       Octanol/air (Koa) model:  0.194 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 142.8849 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.898 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0114 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.225E+004
      Log Koc:  4.794 

 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 = 3.589 (BCF = 3882)
       log Kow used: 5.57 (estimated)

 Volatilization from Water:
    Henry LC:  2.28E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      427.9  hours   (17.83 days)
    Half-Life from Model Lake :       4807  hours   (200.3 days)

 Removal In Wastewater Treatment:
    Total removal:              89.10  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.35  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0281          1.8          1000       
   Water     5               1.44e+003    1000       
   Soil      46.1            2.88e+003    1000       
   Sediment  48.9            1.3e+004     0          
     Persistence Time: 3.01e+003 hr

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