ChemSpider 2D Image | Quipazine | C13H15N3

Quipazine

  • Molecular FormulaC13H15N3
  • Average mass213.278 Da
  • Monoisotopic mass213.126602 Da
  • ChemSpider ID4836

More details:






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

2-(1-Piperazinyl)chinolin [German] [ACD/IUPAC Name]
2-(1-Pipérazinyl)quinoléine [French] [ACD/IUPAC Name]
2-(1-Piperazinyl)quinoline [ACD/IUPAC Name]
2-(piperazin-1-yl)quinoline
2264
227-314-2 [EINECS]
4774-24-7 [RN]
4WCY05C0SJ
Quinoline, 2-(1-piperazinyl)- [ACD/Index Name]
Quipazina [Spanish] [INN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MA 1291 [DBID]
. [DBID]
BAS 00505227 [DBID]
BRN 0196945 [DBID]
DivK1c_000911 [DBID]
KBio1_000911 [DBID]
KBio2_002213 [DBID]
KBio2_004781 [DBID]
KBio2_007349 [DBID]
KBio3_002971 [DBID]
More...

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 403.7±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.5±3.0 kJ/mol
Flash Point: 198.0±23.2 °C
Index of Refraction: 1.629
Molar Refractivity: 65.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.59
ACD/LogD (pH 5.5): -0.97
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.76
ACD/BCF (pH 7.4): 1.05
ACD/KOC (pH 7.4): 14.82
Polar Surface Area: 28 Å2
Polarizability: 26.1±0.5 10-24cm3
Surface Tension: 48.9±3.0 dyne/cm
Molar Volume: 185.1±3.0 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) =  2.34
    Log Kow (Exper. database match) =  2.04
       Exper. Ref:  Caccia,S et al. (1985)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  361.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  137.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.19E-006  (Modified Grain method)
    Subcooled liquid VP: 6.97E-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):  6888
       log Kow used: 2.04 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.0348e+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 :   1.45E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.115E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.04  (exp database)
  Log Kaw used:  -10.227  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.267
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5946
   Biowin2 (Non-Linear Model)     :   0.2436
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4975  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2953  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1543
   Biowin6 (MITI Non-Linear Model):   0.0436
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1141
 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):  0.00929 Pa (6.97E-005 mm Hg)
  Log Koa (Koawin est  ): 12.267
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000323 
       Octanol/air (Koa) model:  0.454 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0115 
       Mackay model           :  0.0252 
       Octanol/air (Koa) model:  0.973 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 305.7361 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.189 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0184 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.211E+004
      Log Koc:  4.345 

 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 = 0.871 (BCF = 7.427)
       log Kow used: 2.04 (expkow database)

 Volatilization from Water:
    Henry LC:  1.45E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.897E+008  hours   (2.457E+007 days)
    Half-Life from Model Lake : 6.433E+009  hours   (2.68E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.28  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.19  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       1.39e-005       0.84         1000       
   Water     22.3            900          1000       
   Soil      77.6            1.8e+003     1000       
   Sediment  0.0904          8.1e+003     0          
     Persistence Time: 1.44e+003 hr




                    

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