ChemSpider 2D Image | 5-Allyl-N-(4-methoxyphenyl)-6-methyl-2-phenyl-4-pyrimidinamine | C21H21N3O

5-Allyl-N-(4-methoxyphenyl)-6-methyl-2-phenyl-4-pyrimidinamine

  • Molecular FormulaC21H21N3O
  • Average mass331.411 Da
  • Monoisotopic mass331.168457 Da
  • ChemSpider ID546280

More details:

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

4-Pyrimidinamine, N-(4-methoxyphenyl)-6-methyl-2-phenyl-5-(2-propen-1-yl)- [ACD/Index Name]
5-Allyl-N-(4-methoxyphenyl)-6-methyl-2-phenyl-4-pyrimidinamin [German] [ACD/IUPAC Name]
5-Allyl-N-(4-methoxyphenyl)-6-methyl-2-phenyl-4-pyrimidinamine [ACD/IUPAC Name]
5-Allyl-N-(4-méthoxyphényl)-6-méthyl-2-phényl-4-pyrimidinamine [French] [ACD/IUPAC Name]
5-Allyl-N-(4-methoxyphenyl)-6-methyl-2-phenylpyrimidin-4-amine
(5-Allyl-6-methyl-2-phenyl-pyrimidin-4-yl)-(4-methoxy-phenyl)-amine
330998-11-3 [RN]
4-methoxy-N-[(4E)-6-methyl-2-phenyl-5-(prop-2-en-1-yl)pyrimidin-4(3H)-ylidene]aniline
5-Allyl-4-(p-anisidino)-6-methyl-2-phenylpyrimidine
AC1LCG4H
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AE-848/31942040 [DBID]
BAS 00327939 [DBID]
ZINC00198255 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 413.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.6±3.0 kJ/mol
Flash Point: 203.8±28.7 °C
Index of Refraction: 1.615
Molar Refractivity: 101.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.49
ACD/LogD (pH 5.5): 4.61
ACD/BCF (pH 5.5): 1755.61
ACD/KOC (pH 5.5): 6693.80
ACD/LogD (pH 7.4): 4.75
ACD/BCF (pH 7.4): 2383.16
ACD/KOC (pH 7.4): 9086.52
Polar Surface Area: 47 Å2
Polarizability: 40.4±0.5 10-24cm3
Surface Tension: 46.4±3.0 dyne/cm
Molar Volume: 291.9±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) =  4.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  470.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.21E-009  (Modified Grain method)
    Subcooled liquid VP: 1.5E-007 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):  0.6711
       log Kow used: 4.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.58402 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.13E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.436E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.77  (KowWin est)
  Log Kaw used:  -9.773  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.543
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7254
   Biowin2 (Non-Linear Model)     :   0.8316
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1460  (months      )
   Biowin4 (Primary Survey Model) :   3.2061  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1576
   Biowin6 (MITI Non-Linear Model):   0.0038
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6981
 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):  2E-005 Pa (1.5E-007 mm Hg)
  Log Koa (Koawin est  ): 14.543
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.15 
       Octanol/air (Koa) model:  85.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.844 
       Mackay model           :  0.923 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 228.1996 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.562 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.884 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.358E+004
      Log Koc:  4.729 

 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 = 2.976 (BCF = 945.9)
       log Kow used: 4.77 (estimated)

 Volatilization from Water:
    Henry LC:  4.13E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.581E+008  hours   (1.075E+007 days)
    Half-Life from Model Lake : 2.815E+009  hours   (1.173E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              69.10  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    68.48  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       0.00015         1.07         1000       
   Water     6.98            1.44e+003    1000       
   Soil      80.2            2.88e+003    1000       
   Sediment  12.8            1.3e+004     0          
     Persistence Time: 3.26e+003 hr

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