ChemSpider 2D Image | N,N-Diethyl-3-{[(1-phenylcyclopentyl)carbonyl]oxy}-1-propanaminium | C19H30NO2

N,N-Diethyl-3-{[(1-phenylcyclopentyl)carbonyl]oxy}-1-propanaminium

  • Molecular FormulaC19H30NO2
  • Average mass304.447 Da
  • Monoisotopic mass304.227112 Da
  • ChemSpider ID1460105

  • Charge - Charge

More details:

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

1-Propanaminium, N,N-diethyl-3-[[(1-phenylcyclopentyl)carbonyl]oxy]- [ACD/Index Name]
N,N-Diethyl-3-{[(1-phenylcyclopentyl)carbonyl]oxy}-1-propanaminium [ACD/IUPAC Name]
N,N-Diethyl-3-{[(1-phenylcyclopentyl)carbonyl]oxy}-1-propanaminium [German] [ACD/IUPAC Name]
N,N-Diéthyl-3-{[(1-phénylcyclopentyl)carbonyl]oxy}-1-propanaminium [French] [ACD/IUPAC Name]

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

ZINC02269088 [DBID]

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

Density:
Boiling Point: 405.4±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.7±3.0 kJ/mol
Flash Point: 125.1±17.6 °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: 4.60
ACD/LogD (pH 5.5): 1.03
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.41
ACD/LogD (pH 7.4): 1.60
ACD/BCF (pH 7.4): 2.41
ACD/KOC (pH 7.4): 12.56
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) =  4.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  372.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  124.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.82E-006  (Modified Grain method)
    Subcooled liquid VP: 3.78E-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):  6.51
       log Kow used: 4.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.6645 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 :   2.99E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.343E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.99  (KowWin est)
  Log Kaw used:  -5.913  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.903
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5162
   Biowin2 (Non-Linear Model)     :   0.6530
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2239  (months      )
   Biowin4 (Primary Survey Model) :   3.2023  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5038
   Biowin6 (MITI Non-Linear Model):   0.3785
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1694
 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):  0.00504 Pa (3.78E-005 mm Hg)
  Log Koa (Koawin est  ): 10.903
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000595 
       Octanol/air (Koa) model:  0.0196 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.021 
       Mackay model           :  0.0455 
       Octanol/air (Koa) model:  0.611 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 105.5553 E-12 cm3/molecule-sec
      Half-Life =     0.101 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.216 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0333 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.414E+004
      Log Koc:  4.645 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.302E-002  L/mol-sec
  Kb Half-Life at pH 8:     186.458  days   
  Kb Half-Life at pH 7:       5.105  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.144 (BCF = 1393)
       log Kow used: 4.99 (estimated)

 Volatilization from Water:
    Henry LC:  2.99E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.411E+004  hours   (1421 days)
    Half-Life from Model Lake : 3.723E+005  hours   (1.551E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              77.38  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    76.71  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       0.0358          2.43         1000       
   Water     8.16            1.44e+003    1000       
   Soil      67.4            2.88e+003    1000       
   Sediment  24.4            1.3e+004     0          
     Persistence Time: 2.46e+003 hr

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