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ChemSpider 2D Image | 1,4-Pentanediamine, N4-(6-methoxy-4-methyl-5-(3-(trifluoromethyl)phenoxy)-8-quinolinyl)- | C23H26F3N3O2

1,4-Pentanediamine, N4-(6-methoxy-4-methyl-5-(3-(trifluoromethyl)phenoxy)-8-quinolinyl)-

  • Molecular FormulaC23H26F3N3O2
  • Average mass433.467 Da
  • Monoisotopic mass433.197723 Da
  • ChemSpider ID401796

More details:






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

1,4-Pentanediamine, N4-[6-methoxy-4-methyl-5-[3-(trifluoromethyl)phenoxy]-8-quinolinyl]- [ACD/Index Name]
1,4-Pentanediamine, N4-(6-methoxy-4-methyl-5-(3-(trifluoromethyl)phenoxy)-8-quinolinyl)-
8-((4-Amino-1-methylbutyl)amino)-6-methoxy-4-methyl-5-(3-trifluoromethylphenoxy)quinoline
N4-{6-Methoxy-4-methyl-5-[3-(trifluormethyl)phenoxy]-8-chinolinyl}-1,4-pentandiamin [German] [ACD/IUPAC Name]
N4-{6-Méthoxy-4-méthyl-5-[3-(trifluorométhyl)phénoxy]-8-quinoléinyl}-1,4-pentanediamine [French] [ACD/IUPAC Name]
N4-{6-Methoxy-4-methyl-5-[3-(trifluoromethyl)phenoxy]-8-quinolinyl}-1,4-pentanediamine [ACD/IUPAC Name]
N4-{6-methoxy-4-methyl-5-[3-(trifluoromethyl)phenoxy]quinolin-8-yl}pentane-1,4-diamine
(4-Amino-1-methylbutyl){6-methoxy-4-methyl-5-[3-(trifluoromethyl)phenoxy](8-quinolyl)}amine
80065-55-0 [RN]
N*4*-[6-Methoxy-4-methyl-5-(3-trifluoromethyl-phenoxy)-quinolin-8-yl]-pentane-1,4-diamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS007908 [DBID]
AIDS-007908 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 549.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.0±3.0 kJ/mol
Flash Point: 286.3±30.1 °C
Index of Refraction: 1.580
Molar Refractivity: 116.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.42
ACD/LogD (pH 5.5): 1.39
ACD/BCF (pH 5.5): 1.21
ACD/KOC (pH 5.5): 5.21
ACD/LogD (pH 7.4): 1.79
ACD/BCF (pH 7.4): 3.00
ACD/KOC (pH 7.4): 12.92
Polar Surface Area: 69 Å2
Polarizability: 46.3±0.5 10-24cm3
Surface Tension: 41.9±3.0 dyne/cm
Molar Volume: 350.7±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) =  5.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  501.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.55E-010  (Modified Grain method)
    Subcooled liquid VP: 2.56E-008 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):  0.2145
       log Kow used: 5.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8558 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.12E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.781E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.80  (KowWin est)
  Log Kaw used:  -13.062  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.862
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2593
   Biowin2 (Non-Linear Model)     :   0.0106
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4267  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9685  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0619
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1952
 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):  3.41E-006 Pa (2.56E-008 mm Hg)
  Log Koa (Koawin est  ): 18.862
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.879 
       Octanol/air (Koa) model:  1.79E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.969 
       Mackay model           :  0.986 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 237.5793 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.540 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.978 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.436E+006
      Log Koc:  6.926 

 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 = 3.767 (BCF = 5842)
       log Kow used: 5.80 (estimated)

 Volatilization from Water:
    Henry LC:  2.12E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.75E+011  hours   (2.396E+010 days)
    Half-Life from Model Lake : 6.273E+012  hours   (2.614E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              91.08  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.32  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       1.17e-007       1.08         1000       
   Water     1.46            4.32e+003    1000       
   Soil      64.2            8.64e+003    1000       
   Sediment  34.4            3.89e+004    0          
     Persistence Time: 1.23e+004 hr




                    

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