ChemSpider 2D Image | N-[2-(3,4-Dimethoxyphenyl)ethyl]-4-(2-methoxyphenyl)-6-(trifluoromethyl)-2-pyrimidinamine | C22H22F3N3O3

N-[2-(3,4-Dimethoxyphenyl)ethyl]-4-(2-methoxyphenyl)-6-(trifluoromethyl)-2-pyrimidinamine

  • Molecular FormulaC22H22F3N3O3
  • Average mass433.424 Da
  • Monoisotopic mass433.161316 Da
  • ChemSpider ID12550161

More details:

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

2-Pyrimidinamine, N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(2-methoxyphenyl)-6-(trifluoromethyl)- [ACD/Index Name]
N-[2-(3,4-Dimethoxyphenyl)ethyl]-4-(2-methoxyphenyl)-6-(trifluormethyl)-2-pyrimidinamin [German] [ACD/IUPAC Name]
N-[2-(3,4-Dimethoxyphenyl)ethyl]-4-(2-methoxyphenyl)-6-(trifluoromethyl)-2-pyrimidinamine [ACD/IUPAC Name]
N-[2-(3,4-Diméthoxyphényl)éthyl]-4-(2-méthoxyphényl)-6-(trifluorométhyl)-2-pyrimidinamine [French] [ACD/IUPAC Name]
[2-(3,4-Dimethoxy-phenyl)-ethyl]-[4-(2-methoxy-phenyl)-6-trifluoromethyl-pyrimidin-2-yl]-amine
[2-(3,4-dimethoxyphenyl)ethyl][6-(2-methoxyphenyl)-4-(trifluoromethyl)pyrimidin-2-yl]amine
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-amine

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

Density: 1.3±0.1 g/cm3
Boiling Point: 540.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.8±3.0 kJ/mol
Flash Point: 280.6±32.9 °C
Index of Refraction: 1.558
Molar Refractivity: 110.8±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.54
ACD/LogD (pH 5.5): 4.42
ACD/BCF (pH 5.5): 1352.11
ACD/KOC (pH 5.5): 6064.21
ACD/LogD (pH 7.4): 4.42
ACD/BCF (pH 7.4): 1352.15
ACD/KOC (pH 7.4): 6064.39
Polar Surface Area: 66 Å2
Polarizability: 43.9±0.5 10-24cm3
Surface Tension: 40.7±3.0 dyne/cm
Molar Volume: 343.3±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) =  5.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  499.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.97E-010  (Modified Grain method)
    Subcooled liquid VP: 2.9E-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):  0.08713
       log Kow used: 5.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0044293 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.19E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.944E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.08  (KowWin est)
  Log Kaw used:  -8.313  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.393
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2374
   Biowin2 (Non-Linear Model)     :   0.0323
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3442  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0024  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0365
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0056
 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):  3.87E-006 Pa (2.9E-008 mm Hg)
  Log Koa (Koawin est  ): 13.393
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.776 
       Octanol/air (Koa) model:  6.07 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.966 
       Mackay model           :  0.984 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  77.2280 E-12 cm3/molecule-sec
      Half-Life =     0.138 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.662 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.975 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.328E+005
      Log Koc:  5.367 

 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 = 3.211 (BCF = 1625)
       log Kow used: 5.08 (estimated)

 Volatilization from Water:
    Henry LC:  1.19E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.024E+007  hours   (4.268E+005 days)
    Half-Life from Model Lake : 1.117E+008  hours   (4.656E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              80.08  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    79.39  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       0.00547         3.32         1000       
   Water     3.06            4.32e+003    1000       
   Soil      79.2            8.64e+003    1000       
   Sediment  17.7            3.89e+004    0          
     Persistence Time: 8.5e+003 hr

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