ChemSpider 2D Image | [2-(1,3-Benzoxazol-2-ylamino)-4-methyl-6-phenyl-1,6-dihydro-5-pyrimidinyl](phenyl)methanone | C25H20N4O2

[2-(1,3-Benzoxazol-2-ylamino)-4-methyl-6-phenyl-1,6-dihydro-5-pyrimidinyl](phenyl)methanone

  • Molecular FormulaC25H20N4O2
  • Average mass408.452 Da
  • Monoisotopic mass408.158630 Da
  • ChemSpider ID11734527

More details:






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

[2-(1,3-Benzoxazol-2-ylamino)-4-methyl-6-phenyl-1,6-dihydro-5-pyrimidinyl](phenyl)methanon [German] [ACD/IUPAC Name]
[2-(1,3-Benzoxazol-2-ylamino)-4-methyl-6-phenyl-1,6-dihydro-5-pyrimidinyl](phenyl)methanone [ACD/IUPAC Name]
[2-(1,3-Benzoxazol-2-ylamino)-4-méthyl-6-phényl-1,6-dihydro-5-pyrimidinyl](phényl)méthanone [French] [ACD/IUPAC Name]
Methanone, [2-(2-benzoxazolylamino)-1,4-dihydro-6-methyl-4-phenyl-5-pyrimidinyl]phenyl- [ACD/Index Name]
[2-(1,3-benzoxazol-2-ylamino)-6-methyl-4-phenyl-1,4-dihydropyrimidin-5-yl](phenyl)methanone
[2-(1,3-benzoxazol-2-ylamino)-6-methyl-4-phenyl-1,4-dihydropyrimidin-5-yl]-phenylmethanone
[2-(Benzooxazol-2-ylamino)-6-methyl-4-phenyl-1,4-dihydro-pyrimidin-5-yl]-phenyl-methanone
2-(benzoxazol-2-ylamino)-4-methyl-6-phenyl(3,6-dihydropyrimidin-5-yl) phenyl ketone
879613-84-0 [RN]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 578.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.5±3.0 kJ/mol
Flash Point: 303.4±32.9 °C
Index of Refraction: 1.685
Molar Refractivity: 119.3±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.57
ACD/LogD (pH 5.5): 4.51
ACD/BCF (pH 5.5): 1508.72
ACD/KOC (pH 5.5): 6167.26
ACD/LogD (pH 7.4): 4.61
ACD/BCF (pH 7.4): 1868.17
ACD/KOC (pH 7.4): 7636.60
Polar Surface Area: 80 Å2
Polarizability: 47.3±0.5 10-24cm3
Surface Tension: 51.8±7.0 dyne/cm
Molar Volume: 313.9±7.0 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) =  3.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  647.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  281.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.04E-015  (Modified Grain method)
    Subcooled liquid VP: 4.15E-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):  2.097
       log Kow used: 3.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.555 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.67E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.548E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.64  (KowWin est)
  Log Kaw used:  -17.504  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.144
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5823
   Biowin2 (Non-Linear Model)     :   0.1746
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1831  (months      )
   Biowin4 (Primary Survey Model) :   3.1376  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4373
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7798
 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):  5.53E-010 Pa (4.15E-012 mm Hg)
  Log Koa (Koawin est  ): 21.144
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.42E+003 
       Octanol/air (Koa) model:  3.42E+008 
   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 = 291.4779 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.421 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   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    :  1.197E+007
      Log Koc:  7.078 

 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 = 1.266 (BCF = 18.45)
       log Kow used: 3.64 (estimated)

 Volatilization from Water:
    Henry LC:  7.67E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.543E+016  hours   (6.428E+014 days)
    Half-Life from Model Lake : 1.683E+017  hours   (7.012E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              16.63  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.42  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       1.58e-007       0.712        1000       
   Water     8.97            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  1.1             1.3e+004     0          
     Persistence Time: 2.86e+003 hr




                    

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