ChemSpider 2D Image | 2-[(5,6-Diphenylfuro[2,3-d]pyrimidin-4-yl)amino]-2-phenylethanol | C26H21N3O2

2-[(5,6-Diphenylfuro[2,3-d]pyrimidin-4-yl)amino]-2-phenylethanol

  • Molecular FormulaC26H21N3O2
  • Average mass407.464 Da
  • Monoisotopic mass407.163391 Da
  • ChemSpider ID9479323

More details:






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

2-[(5,6-Diphenylfuro[2,3-d]pyrimidin-4-yl)amino]-2-phenylethanol [ACD/IUPAC Name]
2-[(5,6-Diphenylfuro[2,3-d]pyrimidin-4-yl)amino]-2-phenylethanol [German] [ACD/IUPAC Name]
2-[(5,6-Diphénylfuro[2,3-d]pyrimidin-4-yl)amino]-2-phényléthanol [French] [ACD/IUPAC Name]
Benzeneethanol, β-[(5,6-diphenylfuro[2,3-d]pyrimidin-4-yl)amino]- [ACD/Index Name]
2-(5,6-Diphenyl-furo[2,3-d]pyrimidin-4-ylamino)-2-phenyl-ethanol
furanopyrimidine compound 12

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

Density: 1.3±0.1 g/cm3
Boiling Point: 601.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 94.1±3.0 kJ/mol
Flash Point: 317.6±31.5 °C
Index of Refraction: 1.693
Molar Refractivity: 122.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.92
ACD/LogD (pH 5.5): 5.22
ACD/BCF (pH 5.5): 5307.52
ACD/KOC (pH 5.5): 15650.03
ACD/LogD (pH 7.4): 5.26
ACD/BCF (pH 7.4): 5905.49
ACD/KOC (pH 7.4): 17413.22
Polar Surface Area: 71 Å2
Polarizability: 48.4±0.5 10-24cm3
Surface Tension: 60.1±3.0 dyne/cm
Molar Volume: 318.3±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) =  5.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  610.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  264.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.69E-016  (Modified Grain method)
    Subcooled liquid VP: 7.05E-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):  0.1438
       log Kow used: 5.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.4679 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.10E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.301E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.01  (KowWin est)
  Log Kaw used:  -15.681  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.691
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8628
   Biowin2 (Non-Linear Model)     :   0.8618
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3898  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2956  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3255
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1222
 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):  9.4E-012 Pa (7.05E-014 mm Hg)
  Log Koa (Koawin est  ): 20.691
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.19E+005 
       Octanol/air (Koa) model:  1.21E+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 = 237.7532 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.498E+006
      Log Koc:  6.175 

 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 = 2.511 (BCF = 324.2)
       log Kow used: 5.01 (estimated)

 Volatilization from Water:
    Henry LC:  5.1E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.317E+014  hours   (9.656E+012 days)
    Half-Life from Model Lake : 2.528E+015  hours   (1.053E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              78.02  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.34  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       0.000697        1.08         1000       
   Water     8.16            900          1000       
   Soil      72.8            1.8e+003     1000       
   Sediment  19.1            8.1e+003     0          
     Persistence Time: 2.23e+003 hr




                    

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