ChemSpider 2D Image | N-{2-[2,5-Dimethyl-1-(2-phenylethyl)-1H-pyrrol-3-yl]-2-oxoethyl}-N,N-dimethylcyclopentanaminium | C23H33N2O

N-{2-[2,5-Dimethyl-1-(2-phenylethyl)-1H-pyrrol-3-yl]-2-oxoethyl}-N,N-dimethylcyclopentanaminium

  • Molecular FormulaC23H33N2O
  • Average mass353.520 Da
  • Monoisotopic mass353.258728 Da
  • ChemSpider ID7167524

  • Charge - Charge

More details:

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

1H-Pyrrole-3-ethanaminium, N-cyclopentyl-N,N,2,5-tetramethyl-β-oxo-1-(2-phenylethyl)- [ACD/Index Name]
N-{2-[2,5-Dimethyl-1-(2-phenylethyl)-1H-pyrrol-3-yl]-2-oxoethyl}-N,N-dimethylcyclopentanaminium [ACD/IUPAC Name]
N-{2-[2,5-Dimethyl-1-(2-phenylethyl)-1H-pyrrol-3-yl]-2-oxoethyl}-N,N-dimethylcyclopentanaminium [German] [ACD/IUPAC Name]
N-{2-[2,5-Diméthyl-1-(2-phényléthyl)-1H-pyrrol-3-yl]-2-oxoéthyl}-N,N-diméthylcyclopentanaminium [French] [ACD/IUPAC Name]

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

ZINC07760404 [DBID]

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 0.78
ACD/LogD (pH 5.5): -0.05
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 22.35
ACD/LogD (pH 7.4): -0.05
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 22.35
Polar Surface Area: 22 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) =  1.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  599.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  259.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.07E-013  (Modified Grain method)
    Subcooled liquid VP: 7.51E-011 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):  133.6
       log Kow used: 1.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.025207 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.12E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.207E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.93  (KowWin est)
  Log Kaw used:  -14.536  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.466
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8782
   Biowin2 (Non-Linear Model)     :   0.7438
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1929  (months      )
   Biowin4 (Primary Survey Model) :   3.1148  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0364
   Biowin6 (MITI Non-Linear Model):   0.0249
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7610
 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):  1E-008 Pa (7.51E-011 mm Hg)
  Log Koa (Koawin est  ): 16.466
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  300 
       Octanol/air (Koa) model:  7.18E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 185.9247 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.690 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.817E+004
      Log Koc:  4.765 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 1.93 (estimated)

 Volatilization from Water:
    Henry LC:  7.12E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.546E+013  hours   (6.442E+011 days)
    Half-Life from Model Lake : 1.687E+014  hours   (7.028E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.19  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.09  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       1.12e-005       1.38         1000       
   Water     24.7            1.44e+003    1000       
   Soil      75.2            2.88e+003    1000       
   Sediment  0.09            1.3e+004     0          
     Persistence Time: 1.83e+003 hr

Click to predict properties on the Chemicalize site


Advertisement