ChemSpider 2D Image | tebuquine | C26H25Cl2N3O

tebuquine

  • Molecular FormulaC26H25Cl2N3O
  • Average mass466.402 Da
  • Monoisotopic mass465.137482 Da
  • ChemSpider ID64992

More details:






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

[1,1'-Biphenyl]-2-ol, 4'-chloro-5-[(7-chloro-4-quinolinyl)amino]-3-[[(1,1-dimethylethyl)amino]methyl]- [ACD/Index Name]
3-[(tert-Butylamino)methyl]-4'-chloro-5-[(7-chloro-4-quinolyl)amino]-2-biphenylol
3-[(tert-Butylamino)methyl]-4'-chloro-5-[(7-chloroquinolin-4-yl)amino]biphenyl-2-ol
4'-Chlor-5-[(7-chlor-4-chinolinyl)amino]-3-{[(2-methyl-2-propanyl)amino]methyl}-2-biphenylol [German] [ACD/IUPAC Name]
4'-Chloro-5-[(7-chloro-4-quinoléinyl)amino]-3-{[(2-méthyl-2-propanyl)amino]méthyl}-2-biphénylol [French] [ACD/IUPAC Name]
4'-Chloro-5-[(7-chloro-4-quinolinyl)amino]-3-{[(2-methyl-2-propanyl)amino]methyl}-2-biphenylol [ACD/IUPAC Name]
5325
74129-03-6 [RN]
tebuquina [Spanish] [INN]
tebuquine [INN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

699Q1XT4EN [DBID]
CI-897 [DBID]
CI 897 [DBID]
NCI60_003357 [DBID]
NSC364657 [DBID]
UNII:699Q1XT4EN [DBID]
UNII-699Q1XT4EN [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 573.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 89.1±3.0 kJ/mol
Flash Point: 300.7±30.1 °C
Index of Refraction: 1.668
Molar Refractivity: 134.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.51
ACD/LogD (pH 5.5): 4.61
ACD/BCF (pH 5.5): 809.59
ACD/KOC (pH 5.5): 1561.25
ACD/LogD (pH 7.4): 5.96
ACD/BCF (pH 7.4): 18305.97
ACD/KOC (pH 7.4): 35302.18
Polar Surface Area: 57 Å2
Polarizability: 53.5±0.5 10-24cm3
Surface Tension: 53.4±3.0 dyne/cm
Molar Volume: 361.6±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) =  6.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  607.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  262.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.01E-015  (Modified Grain method)
    Subcooled liquid VP: 3.61E-012 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):  0.02944
       log Kow used: 6.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00030359 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.43E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.878E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.57  (KowWin est)
  Log Kaw used:  -16.853  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.423
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0126
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4890  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6653  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6197
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6183
 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):  4.81E-010 Pa (3.61E-012 mm Hg)
  Log Koa (Koawin est  ): 23.423
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.23E+003 
       Octanol/air (Koa) model:  6.5E+010 
   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 = 330.6656 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.290 Min
   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    :  4.743E+007
      Log Koc:  7.676 

 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 = 4.357 (BCF = 2.273e+004)
       log Kow used: 6.57 (estimated)

 Volatilization from Water:
    Henry LC:  3.43E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.686E+015  hours   (1.536E+014 days)
    Half-Life from Model Lake : 4.022E+016  hours   (1.676E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              93.52  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.75  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       1.46e-007       0.776        1000       
   Water     0.775           4.32e+003    1000       
   Soil      55.1            8.64e+003    1000       
   Sediment  44.1            3.89e+004    0          
     Persistence Time: 1.43e+004 hr




                    

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