ChemSpider 2D Image | 2-(Isopropylamino)-N-(2-{1-[(2S)-1-methoxy-2-propanyl]-2,5-dimethyl-1H-pyrrol-3-yl}-2-oxoethyl)-N-methyl-2-oxoethanaminium | C18H32N3O3

2-(Isopropylamino)-N-(2-{1-[(2S)-1-methoxy-2-propanyl]-2,5-dimethyl-1H-pyrrol-3-yl}-2-oxoethyl)-N-methyl-2-oxoethanaminium

  • Molecular FormulaC18H32N3O3
  • Average mass338.464 Da
  • Monoisotopic mass338.243805 Da
  • ChemSpider ID7205417

  • Charge - Charge

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

1H-Pyrrole-3-ethanaminium, 1-[(1S)-2-methoxy-1-methylethyl]-N,2,5-trimethyl-N-[2-[(1-methylethyl)amino]-2-oxoethyl]-β-oxo- [ACD/Index Name]
2-(Isopropylamino)-N-(2-{1-[(2S)-1-methoxy-2-propanyl]-2,5-dimethyl-1H-pyrrol-3-yl}-2-oxoethyl)-N-methyl-2-oxoethanaminium [ACD/IUPAC Name]
2-(Isopropylamino)-N-(2-{1-[(2S)-1-methoxy-2-propanyl]-2,5-dimethyl-1H-pyrrol-3-yl}-2-oxoethyl)-N-methyl-2-oxoethanaminium [German] [ACD/IUPAC Name]
2-(Isopropylamino)-N-(2-{1-[(2S)-1-méthoxy-2-propanyl]-2,5-diméthyl-1H-pyrrol-3-yl}-2-oxoéthyl)-N-méthyl-2-oxoéthanaminium [French] [ACD/IUPAC Name]

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

ZINC07795901 [DBID]

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

Density:
Boiling Point: 510.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.1±3.0 kJ/mol
Flash Point: 262.3±30.1 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 2.03
ACD/LogD (pH 5.5): 2.35
ACD/BCF (pH 5.5): 34.77
ACD/KOC (pH 5.5): 426.33
ACD/LogD (pH 7.4): 2.40
ACD/BCF (pH 7.4): 39.22
ACD/KOC (pH 7.4): 480.89
Polar Surface Area: 65 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) =  2.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  467.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.68E-009  (Modified Grain method)
    Subcooled liquid VP: 1.76E-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):  120.4
       log Kow used: 2.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.661e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.03E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.884E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.09  (KowWin est)
  Log Kaw used:  -13.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.466
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3606
   Biowin2 (Non-Linear Model)     :   0.0172
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9636  (months      )
   Biowin4 (Primary Survey Model) :   3.1093  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0093
   Biowin6 (MITI Non-Linear Model):   0.0107
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9464
 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):  2.35E-005 Pa (1.76E-007 mm Hg)
  Log Koa (Koawin est  ): 15.466
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.128 
       Octanol/air (Koa) model:  718 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.822 
       Mackay model           :  0.911 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 257.5284 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.904 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.866 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  550.8
      Log Koc:  2.741 

 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 = 0.071 (BCF = 1.178)
       log Kow used: 2.09 (estimated)

 Volatilization from Water:
    Henry LC:  1.03E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.044E+012  hours   (4.351E+010 days)
    Half-Life from Model Lake : 1.139E+013  hours   (4.746E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.34  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.24  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       5.38e-008       0.997        1000       
   Water     21.3            1.44e+003    1000       
   Soil      78.6            2.88e+003    1000       
   Sediment  0.0941          1.3e+004     0          
     Persistence Time: 1.98e+003 hr

Click to predict properties on the Chemicalize site


Advertisement