ChemSpider 2D Image | N-({1-[2-(4-Morpholinyl)ethyl]-1H-pyrrol-2-yl}methyl)cyclopentanamine | C16H27N3O

N-({1-[2-(4-Morpholinyl)ethyl]-1H-pyrrol-2-yl}methyl)cyclopentanamine

  • Molecular FormulaC16H27N3O
  • Average mass277.405 Da
  • Monoisotopic mass277.215424 Da
  • ChemSpider ID3534926

More details:

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

1H-Pyrrole-2-methanamine, N-cyclopentyl-1-[2-(4-morpholinyl)ethyl]- [ACD/Index Name]
N-({1-[2-(4-Morpholinyl)ethyl]-1H-pyrrol-2-yl}methyl)cyclopentanamin [German] [ACD/IUPAC Name]
N-({1-[2-(4-Morpholinyl)ethyl]-1H-pyrrol-2-yl}methyl)cyclopentanamine [ACD/IUPAC Name]
N-({1-[2-(4-Morpholinyl)éthyl]-1H-pyrrol-2-yl}méthyl)cyclopentanamine [French] [ACD/IUPAC Name]
Cyclopentyl-[1-(2-morpholin-4-yl-ethyl)-1H-pyrrol-2-ylmethyl]-amine
N-({1-[2-(morpholin-4-yl)ethyl]-1H-pyrrol-2-yl}methyl)cyclopentanamine
N-({1-[2-(MORPHOLIN-4-YL)ETHYL]PYRROL-2-YL}METHYL)CYCLOPENTANAMINE

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

Density: 1.2±0.1 g/cm3
Boiling Point: 423.2±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.8±3.0 kJ/mol
Flash Point: 209.7±27.3 °C
Index of Refraction: 1.598
Molar Refractivity: 81.0±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.61
ACD/LogD (pH 5.5): -1.74
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.19
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 29 Å2
Polarizability: 32.1±0.5 10-24cm3
Surface Tension: 45.0±7.0 dyne/cm
Molar Volume: 237.5±7.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  379.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  137.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.98E-006  (Modified Grain method)
    Subcooled liquid VP: 2.67E-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):  5954
       log Kow used: 1.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8183e+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 :   2.98E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.214E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.70  (KowWin est)
  Log Kaw used:  -10.914  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.614
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2167
   Biowin2 (Non-Linear Model)     :   0.0042
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3471  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1930  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0748
   Biowin6 (MITI Non-Linear Model):   0.0207
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4810
 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):  0.00356 Pa (2.67E-005 mm Hg)
  Log Koa (Koawin est  ): 12.614
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000843 
       Octanol/air (Koa) model:  1.01 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0295 
       Mackay model           :  0.0632 
       Octanol/air (Koa) model:  0.988 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 445.4247 E-12 cm3/molecule-sec
      Half-Life =     0.024 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.289 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0463 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2055
      Log Koc:  3.313 

 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 = 0.610 (BCF = 4.072)
       log Kow used: 1.70 (estimated)

 Volatilization from Water:
    Henry LC:  2.98E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.272E+009  hours   (1.363E+008 days)
    Half-Life from Model Lake :  3.57E+010  hours   (1.487E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.05  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.95  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       3.3e-006        0.576        1000       
   Water     28.9            900          1000       
   Soil      71              1.8e+003     1000       
   Sediment  0.0834          8.1e+003     0          
     Persistence Time: 1.27e+003 hr

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