ChemSpider 2D Image | MFCD00168944 | C22H21N3O2

MFCD00168944

  • Molecular FormulaC22H21N3O2
  • Average mass359.421 Da
  • Monoisotopic mass359.163391 Da
  • ChemSpider ID2109710

More details:

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

2,2'-(Butylazanediyl)bis(quinolin-8-ol)
2,2'-(Butylimino)di(8-chinolinol) [German] [ACD/IUPAC Name]
2,2'-(Butylimino)di(8-quinoléinol) [French] [ACD/IUPAC Name]
2,2'-(Butylimino)di(8-quinolinol) [ACD/IUPAC Name]
82361-90-8 [RN]
8-Quinolinol, 2,2'-(butylimino)bis- [ACD/Index Name]
MFCD00168944
N-Butyl-2,2'-imino-bis(8-hydroxyquinoline)
N-Butyl-2,2'-imino-di(8-quinolinol)
2-[butyl(8-hydroxy(2-quinolyl))amino]quinolin-8-ol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CBDivE_011613 [DBID]
ZINC02819923 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 619.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.3±3.0 kJ/mol
Flash Point: 328.7±30.1 °C
Index of Refraction: 1.731
Molar Refractivity: 109.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.65
ACD/LogD (pH 5.5): 3.21
ACD/BCF (pH 5.5): 125.22
ACD/KOC (pH 5.5): 812.28
ACD/LogD (pH 7.4): 3.21
ACD/BCF (pH 7.4): 125.53
ACD/KOC (pH 7.4): 814.31
Polar Surface Area: 69 Å2
Polarizability: 43.6±0.5 10-24cm3
Surface Tension: 67.7±3.0 dyne/cm
Molar Volume: 275.1±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) =  5.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  550.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.65E-014  (Modified Grain method)
    Subcooled liquid VP: 1.84E-011 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):  0.01369
       log Kow used: 5.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.081759 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.90E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.334E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.93  (KowWin est)
  Log Kaw used:  -18.439  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.369
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7112
   Biowin2 (Non-Linear Model)     :   0.3414
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5612  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3896  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0827
   Biowin6 (MITI Non-Linear Model):   0.0055
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3510
 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):  2.45E-009 Pa (1.84E-011 mm Hg)
  Log Koa (Koawin est  ): 24.369
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.22E+003 
       Octanol/air (Koa) model:  5.74E+011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 213.6932 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.601 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.172E+007
      Log Koc:  7.501 

 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 = 3.870 (BCF = 7411)
       log Kow used: 5.93 (estimated)

 Volatilization from Water:
    Henry LC:  8.9E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.247E+017  hours   (5.197E+015 days)
    Half-Life from Model Lake : 1.361E+018  hours   (5.669E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              91.83  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.06  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       2.79e-009       1.2          1000       
   Water     3.5             900          1000       
   Soil      49.9            1.8e+003     1000       
   Sediment  46.6            8.1e+003     0          
     Persistence Time: 3.3e+003 hr

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