ChemSpider 2D Image | 1-[2-(2,5-dimethylpyrrol-1-yl)ethyl]piperazine | C12H21N3

1-[2-(2,5-dimethylpyrrol-1-yl)ethyl]piperazine

  • Molecular FormulaC12H21N3
  • Average mass207.315 Da
  • Monoisotopic mass207.173553 Da
  • ChemSpider ID216776

More details:

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

1-(2-(2,5-dimethyl-1H-pyrrol-1-yl)ethyl)piperazine
1-[2-(2,5-Dimethyl-1H-pyrrol-1-yl)ethyl]piperazin [German] [ACD/IUPAC Name]
1-[2-(2,5-DIMETHYL-1H-PYRROL-1-YL)ETHYL]PIPERAZINE [ACD/IUPAC Name]
1-[2-(2,5-Diméthyl-1H-pyrrol-1-yl)éthyl]pipérazine [French] [ACD/IUPAC Name]
1-[2-(2,5-dimethylpyrrol-1-yl)ethyl]piperazine
5059-36-9 [RN]
Piperazine, 1-[2-(2,5-dimethyl-1H-pyrrol-1-yl)ethyl]- [ACD/Index Name]
(5Z)-N-(Cyclopropylmethyl)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3R)-3-hydroxy-4-phenoxy-1-buten-1-yl]cyclopentyl]-5-heptenamide
[2-(2,5-dimethylpyrrolyl)ethyl]piperazine
[5059-36-9] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD03407319 [DBID]
AIDS125117 [DBID]
AIDS-125117 [DBID]
BAS 06100963 [DBID]
CCRIS 4693 [DBID]
Enamine_004518 [DBID]
NCIOpen2_002810 [DBID]
NSC 62606 [DBID]
NSC62606 [DBID]
SDCCGMLS-0066166.P001 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 345.8±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.0±3.0 kJ/mol
Flash Point: 162.9±27.9 °C
Index of Refraction: 1.569
Molar Refractivity: 63.3±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.89
ACD/LogD (pH 5.5): -1.09
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.28
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 6.46
Polar Surface Area: 20 Å2
Polarizability: 25.1±0.5 10-24cm3
Surface Tension: 38.4±7.0 dyne/cm
Molar Volume: 193.3±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) =  1.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  320.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  114.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.43E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000647 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):  1.787e+004
       log Kow used: 1.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.5167e+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 :   2.05E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.287E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.59  (KowWin est)
  Log Kaw used:  -9.077  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.667
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7068
   Biowin2 (Non-Linear Model)     :   0.5265
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3610  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1668  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3209
   Biowin6 (MITI Non-Linear Model):   0.1274
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4240
 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):  0.0863 Pa (0.000647 mm Hg)
  Log Koa (Koawin est  ): 10.667
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.48E-005 
       Octanol/air (Koa) model:  0.0114 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00125 
       Mackay model           :  0.00277 
       Octanol/air (Koa) model:  0.477 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 383.8409 E-12 cm3/molecule-sec
      Half-Life =     0.028 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.063 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00201 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7388
      Log Koc:  3.869 

 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 = 0.525 (BCF = 3.353)
       log Kow used: 1.59 (estimated)

 Volatilization from Water:
    Henry LC:  2.05E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.112E+007  hours   (1.713E+006 days)
    Half-Life from Model Lake : 4.486E+008  hours   (1.869E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.00  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.91  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       0.000227        0.669        1000       
   Water     31.2            900          1000       
   Soil      68.7            1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.22e+003 hr

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