ChemSpider 2D Image | 1-[2-({[4-(Octyloxy)phenyl]carbamoyl}oxy)ethyl]pyrrolidinium | C21H35N2O3

1-[2-({[4-(Octyloxy)phenyl]carbamoyl}oxy)ethyl]pyrrolidinium

  • Molecular FormulaC21H35N2O3
  • Average mass363.514 Da
  • Monoisotopic mass363.264221 Da
  • ChemSpider ID437269
  • Charge - Charge


More details:






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

1-[2-({[4-(Octyloxy)phenyl]carbamoyl}oxy)ethyl]pyrrolidinium [ACD/IUPAC Name]
1-[2-({[4-(Octyloxy)phenyl]carbamoyl}oxy)ethyl]pyrrolidinium [German] [ACD/IUPAC Name]
1-[2-({[4-(Octyloxy)phényl]carbamoyl}oxy)éthyl]pyrrolidinium [French] [ACD/IUPAC Name]
Pyrrolidinium, 1-[2-[[[[4-(octyloxy)phenyl]amino]carbonyl]oxy]ethyl]- [ACD/Index Name]
N-(4-Octyloxyphenyl)(2-pyrrolidinylethoxy)carboxamide

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

AIDS159543 [DBID]
AIDS-159543 [DBID]

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

Density:
Boiling Point: 457.1±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.7±3.0 kJ/mol
Flash Point: 230.3±24.6 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 5.43
ACD/LogD (pH 5.5): 2.80
ACD/BCF (pH 5.5): 15.11
ACD/KOC (pH 5.5): 34.10
ACD/LogD (pH 7.4): 4.03
ACD/BCF (pH 7.4): 252.65
ACD/KOC (pH 7.4): 570.25
Polar Surface Area: 52 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) =  5.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  441.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.24E-008  (Modified Grain method)
    Subcooled liquid VP: 7.98E-007 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):  0.5486
       log Kow used: 5.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.18353 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 :   4.80E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.948E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.84  (KowWin est)
  Log Kaw used:  -9.707  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.547
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6896
   Biowin2 (Non-Linear Model)     :   0.6769
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3368  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5765  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2575
   Biowin6 (MITI Non-Linear Model):   0.1511
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0859
 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):  0.000106 Pa (7.98E-007 mm Hg)
  Log Koa (Koawin est  ): 15.547
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0282 
       Octanol/air (Koa) model:  865 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.505 
       Mackay model           :  0.693 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 152.5790 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.841 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.599 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.968E+004
      Log Koc:  4.599 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.341E-003  L/mol-sec
  Kb Half-Life at pH 8:      16.379  years  
  Kb Half-Life at pH 7:     163.792  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.795 (BCF = 623.2)
       log Kow used: 5.84 (estimated)

 Volatilization from Water:
    Henry LC:  4.8E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.322E+008  hours   (9.677E+006 days)
    Half-Life from Model Lake : 2.534E+009  hours   (1.056E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              91.33  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.57  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       4.78e-005       1.68         1000       
   Water     3.84            900          1000       
   Soil      51.6            1.8e+003     1000       
   Sediment  44.6            8.1e+003     0          
     Persistence Time: 3.19e+003 hr




                    

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