ChemSpider 2D Image | 2-[(4-{[(1-Ethyl-2-pyrrolidinyl)methyl]amino}-6-[(3-fluoro-4-methoxyphenyl)amino]-1,3,5-triazin-2-yl)amino]-2-phenylethanol | C25H32FN7O2

2-[(4-{[(1-Ethyl-2-pyrrolidinyl)methyl]amino}-6-[(3-fluoro-4-methoxyphenyl)amino]-1,3,5-triazin-2-yl)amino]-2-phenylethanol

  • Molecular FormulaC25H32FN7O2
  • Average mass481.566 Da
  • Monoisotopic mass481.260162 Da
  • ChemSpider ID9423682

More details:

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

2-[(4-{[(1-Ethyl-2-pyrrolidinyl)methyl]amino}-6-[(3-fluor-4-methoxyphenyl)amino]-1,3,5-triazin-2-yl)amino]-2-phenylethanol [German] [ACD/IUPAC Name]
2-[(4-{[(1-Ethyl-2-pyrrolidinyl)methyl]amino}-6-[(3-fluoro-4-methoxyphenyl)amino]-1,3,5-triazin-2-yl)amino]-2-phenylethanol [ACD/IUPAC Name]
2-[(4-{[(1-Éthyl-2-pyrrolidinyl)méthyl]amino}-6-[(3-fluoro-4-méthoxyphényl)amino]-1,3,5-triazin-2-yl)amino]-2-phényléthanol [French] [ACD/IUPAC Name]
Benzeneethanol, β-[[4-[[(1-ethyl-2-pyrrolidinyl)methyl]amino]-6-[(3-fluoro-4-methoxyphenyl)amino]-1,3,5-triazin-2-yl]amino]- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 675.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 104.2±3.0 kJ/mol
Flash Point: 362.4±34.3 °C
Index of Refraction: 1.653
Molar Refractivity: 135.8±0.3 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 2.67
ACD/LogD (pH 5.5): 0.21
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.18
ACD/LogD (pH 7.4): 0.89
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.66
Polar Surface Area: 107 Å2
Polarizability: 53.8±0.5 10-24cm3
Surface Tension: 65.4±3.0 dyne/cm
Molar Volume: 371.1±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) =  4.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  615.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  266.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.04E-016  (Modified Grain method)
    Subcooled liquid VP: 4.68E-014 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):  1.234
       log Kow used: 4.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.27277 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.24E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.340E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.55  (KowWin est)
  Log Kaw used:  -20.423  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.973
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.7700
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.9464  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7072  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5112
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7536
 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):  6.24E-012 Pa (4.68E-014 mm Hg)
  Log Koa (Koawin est  ): 24.973
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.81E+005 
       Octanol/air (Koa) model:  2.31E+012 
   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 = 302.9171 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.423 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  2.495E+005
      Log Koc:  5.397 

 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 = 1.837 (BCF = 68.71)
       log Kow used: 4.55 (estimated)

 Volatilization from Water:
    Henry LC:  9.24E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.391E+019  hours   (5.794E+017 days)
    Half-Life from Model Lake : 1.517E+020  hours   (6.321E+018 days)

 Removal In Wastewater Treatment:
    Total removal:              58.63  percent
    Total biodegradation:        0.54  percent
    Total sludge adsorption:    58.09  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       5.14e-009       0.847        1000       
   Water     3.52            4.32e+003    1000       
   Soil      90.4            8.64e+003    1000       
   Sediment  6.05            3.89e+004    0          
     Persistence Time: 8.64e+003 hr

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