ChemSpider 2D Image | 2-{(2S)-1-[4-(Ethoxycarbonyl)-3,5-dimethyl-1H-pyrrol-2-yl]-1-oxo-2-propanyl}isoquinolinium | C21H23N2O3

2-{(2S)-1-[4-(Ethoxycarbonyl)-3,5-dimethyl-1H-pyrrol-2-yl]-1-oxo-2-propanyl}isoquinolinium

  • Molecular FormulaC21H23N2O3
  • Average mass351.418 Da
  • Monoisotopic mass351.170319 Da
  • ChemSpider ID7121612

  • Charge - Charge

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

2-{(2S)-1-[4-(Ethoxycarbonyl)-3,5-dimethyl-1H-pyrrol-2-yl]-1-oxo-2-propanyl}isochinolinium [German] [ACD/IUPAC Name]
2-{(2S)-1-[4-(Éthoxycarbonyl)-3,5-diméthyl-1H-pyrrol-2-yl]-1-oxo-2-propanyl}isoquinoléinium [French] [ACD/IUPAC Name]
2-{(2S)-1-[4-(Ethoxycarbonyl)-3,5-dimethyl-1H-pyrrol-2-yl]-1-oxo-2-propanyl}isoquinolinium [ACD/IUPAC Name]
Isoquinolinium, 2-[(1S)-2-[4-(ethoxycarbonyl)-3,5-dimethyl-1H-pyrrol-2-yl]-1-methyl-2-oxoethyl]- [ACD/Index Name]

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

ZINC07714812 [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: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 0.20
ACD/LogD (pH 5.5): -0.48
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 13.01
ACD/LogD (pH 7.4): -0.48
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 13.01
Polar Surface Area: 63 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) =  4.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  492.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.74E-010  (Modified Grain method)
    Subcooled liquid VP: 4.25E-008 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):  1.411
       log Kow used: 4.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  101.54 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.56E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.553E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.26  (KowWin est)
  Log Kaw used:  -11.729  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.989
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8706
   Biowin2 (Non-Linear Model)     :   0.9426
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3906  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4104  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2681
   Biowin6 (MITI Non-Linear Model):   0.0747
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0945
 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):  5.67E-006 Pa (4.25E-008 mm Hg)
  Log Koa (Koawin est  ): 15.989
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.529 
       Octanol/air (Koa) model:  2.39E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.95 
       Mackay model           :  0.977 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  60.3850 E-12 cm3/molecule-sec
      Half-Life =     0.177 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.126 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.964 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.77E+004
      Log Koc:  4.679 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.737 (BCF = 54.52)
       log Kow used: 4.26 (estimated)

 Volatilization from Water:
    Henry LC:  4.56E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.407E+010  hours   (1.003E+009 days)
    Half-Life from Model Lake : 2.626E+011  hours   (1.094E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              43.12  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    42.69  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       9.57e-006       4.25         1000       
   Water     10.5            900          1000       
   Soil      84.9            1.8e+003     1000       
   Sediment  4.55            8.1e+003     0          
     Persistence Time: 1.93e+003 hr

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