ChemSpider 2D Image | 1-(2-{[(3R)-3,7-Dimethyl-6-octen-1-yl]oxy}-2-oxoethyl)pyrrolidinium | C16H30NO2

1-(2-{[(3R)-3,7-Dimethyl-6-octen-1-yl]oxy}-2-oxoethyl)pyrrolidinium

  • Molecular FormulaC16H30NO2
  • Average mass268.414 Da
  • Monoisotopic mass268.227112 Da
  • ChemSpider ID1474834

  • Charge - Charge

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

1-(2-{[(3R)-3,7-Dimethyl-6-octen-1-yl]oxy}-2-oxoethyl)pyrrolidinium [ACD/IUPAC Name]
1-(2-{[(3R)-3,7-Dimethyl-6-octen-1-yl]oxy}-2-oxoethyl)pyrrolidinium [German] [ACD/IUPAC Name]
1-(2-{[(3R)-3,7-Diméthyl-6-octén-1-yl]oxy}-2-oxoéthyl)pyrrolidinium [French] [ACD/IUPAC Name]
Pyrrolidinium, 1-[2-[[(3R)-3,7-dimethyl-6-octen-1-yl]oxy]-2-oxoethyl]- [ACD/Index Name]

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

ZINC02299246 [DBID]

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

Density:
Boiling Point: 355.0±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.0±3.0 kJ/mol
Flash Point: 116.5±15.2 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.96
ACD/LogD (pH 5.5): 1.76
ACD/BCF (pH 5.5): 3.00
ACD/KOC (pH 5.5): 13.71
ACD/LogD (pH 7.4): 3.43
ACD/BCF (pH 7.4): 141.97
ACD/KOC (pH 7.4): 649.57
Polar Surface Area: 31 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) =  4.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  327.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  85.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000118  (Modified Grain method)
    Subcooled liquid VP: 0.000444 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):  21.12
       log Kow used: 4.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  96.939 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.79E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.966E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.64  (KowWin est)
  Log Kaw used:  -3.136  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.776
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5892
   Biowin2 (Non-Linear Model)     :   0.7442
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4936  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4029  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4582
   Biowin6 (MITI Non-Linear Model):   0.3759
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8951
 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):  0.0592 Pa (0.000444 mm Hg)
  Log Koa (Koawin est  ): 7.776
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.07E-005 
       Octanol/air (Koa) model:  1.47E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00183 
       Mackay model           :  0.00404 
       Octanol/air (Koa) model:  0.00117 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 180.2643 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.712 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00293 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5854
      Log Koc:  3.767 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.872E-001  L/mol-sec
  Kb Half-Life at pH 8:      16.466  days   
  Kb Half-Life at pH 7:     164.658  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.870 (BCF = 741.6)
       log Kow used: 4.64 (estimated)

 Volatilization from Water:
    Henry LC:  1.79E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      55.16  hours   (2.298 days)
    Half-Life from Model Lake :      738.8  hours   (30.78 days)

 Removal In Wastewater Treatment:
    Total removal:              63.33  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    62.43  percent
    Total to Air:                0.33  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0191          0.441        1000       
   Water     13.7            900          1000       
   Soil      72.2            1.8e+003     1000       
   Sediment  14.1            8.1e+003     0          
     Persistence Time: 1.2e+003 hr

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