ChemSpider 2D Image | 1-[5-(2,6-Diisopropylphenoxy)pentyl]pyrrolidinium | C21H36NO

1-[5-(2,6-Diisopropylphenoxy)pentyl]pyrrolidinium

  • Molecular FormulaC21H36NO
  • Average mass318.516 Da
  • Monoisotopic mass318.279144 Da
  • ChemSpider ID1681761

  • Charge - Charge

More details:

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

1-[5-(2,6-Diisopropylphenoxy)pentyl]pyrrolidinium [ACD/IUPAC Name]
1-[5-(2,6-Diisopropylphenoxy)pentyl]pyrrolidinium [German] [ACD/IUPAC Name]
1-[5-(2,6-Diisopropylphénoxy)pentyl]pyrrolidinium [French] [ACD/IUPAC Name]
Pyrrolidinium, 1-[5-[2,6-bis(1-methylethyl)phenoxy]pentyl]- [ACD/Index Name]

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

ZINC02898123 [DBID]

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

Density:
Boiling Point: 418.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.2±3.0 kJ/mol
Flash Point: 122.8±31.0 °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: 6.41
ACD/LogD (pH 5.5): 2.65
ACD/BCF (pH 5.5): 10.95
ACD/KOC (pH 5.5): 25.47
ACD/LogD (pH 7.4): 2.93
ACD/BCF (pH 7.4): 21.13
ACD/KOC (pH 7.4): 49.15
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) =  7.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  379.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  133.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.11E-006  (Modified Grain method)
    Subcooled liquid VP: 2.58E-005 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):  0.0986
       log Kow used: 7.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.086151 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.44E-006  atm-m3/mole
   Group Method:   5.23E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.941E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.03  (KowWin est)
  Log Kaw used:  -4.230  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.260
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6324
   Biowin2 (Non-Linear Model)     :   0.4206
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0349  (months      )
   Biowin4 (Primary Survey Model) :   3.0417  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2107
   Biowin6 (MITI Non-Linear Model):   0.1090
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1782
 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):  0.00344 Pa (2.58E-005 mm Hg)
  Log Koa (Koawin est  ): 11.260
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000872 
       Octanol/air (Koa) model:  0.0447 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0305 
       Mackay model           :  0.0652 
       Octanol/air (Koa) model:  0.781 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 141.7123 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.906 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0479 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.204E+005
      Log Koc:  5.506 

 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 = 4.774 (BCF = 5.944e+004)
       log Kow used: 7.03 (estimated)

 Volatilization from Water:
    Henry LC:  5.23E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      201.3  hours   (8.387 days)
    Half-Life from Model Lake :       2345  hours   (97.72 days)

 Removal In Wastewater Treatment:
    Total removal:              93.86  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.08  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       0.0185          1.81         1000       
   Water     1.57            1.44e+003    1000       
   Soil      30.5            2.88e+003    1000       
   Sediment  67.9            1.3e+004     0          
     Persistence Time: 4.56e+003 hr

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