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Search term: MF = 'C_{27}H_{21}N_{3}O_{2}'
ChemSpider 2D Image | 2-(2-Amino-5-phenyl-4-pyrimidinyl)-5-(1-naphthylmethoxy)phenol | C27H21N3O2

2-(2-Amino-5-phenyl-4-pyrimidinyl)-5-(1-naphthylmethoxy)phenol

  • Molecular FormulaC27H21N3O2
  • Average mass419.474 Da
  • Monoisotopic mass419.163391 Da
  • ChemSpider ID21363335

More details:

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

2-(2-Amino-5-phenyl-4-pyrimidinyl)-5-(1-naphthylmethoxy)phenol [ACD/IUPAC Name]
2-(2-Amino-5-phenyl-4-pyrimidinyl)-5-(1-naphthylmethoxy)phenol [German] [ACD/IUPAC Name]
2-(2-Amino-5-phényl-4-pyrimidinyl)-5-(1-naphtylméthoxy)phénol [French] [ACD/IUPAC Name]
2-(2-Amino-5-phenylpyrimidin-4-yl)-5-(1-naphthylmethoxy)phenol
Phenol, 2-(2-amino-5-phenyl-4-pyrimidinyl)-5-(1-naphthalenylmethoxy)- [ACD/Index Name]
2-(2-amino-5-phenylpyrimidin-4-yl)-5-(naphthalen-1-ylmethoxy)phenol
2-(2-Amino-5-phenyl-pyrimidin-4-yl)-5-(naphthalen-1-ylmethoxy)-phenol
2-(2-amino-5-phenylpyrimidin-4-yl)-5-(naphthylmethoxy)phenol
2-(2-imino-5-phenyl-1,2-dihydropyrimidin-4-yl)-5-(naphthalen-1-ylmethoxy)phenol
903184-06-5 [RN]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 675.2±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 102.7±3.0 kJ/mol
    Flash Point: 362.1±34.3 °C
    Index of Refraction: 1.705
    Molar Refractivity: 126.7±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.85
    ACD/LogD (pH 5.5): 4.82
    ACD/BCF (pH 5.5): 2712.09
    ACD/KOC (pH 5.5): 9887.24
    ACD/LogD (pH 7.4): 4.37
    ACD/BCF (pH 7.4): 948.45
    ACD/KOC (pH 7.4): 3457.68
    Polar Surface Area: 81 Å2
    Polarizability: 50.2±0.5 10-24cm3
    Surface Tension: 62.3±3.0 dyne/cm
    Molar Volume: 326.0±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) =  5.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  649.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  282.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.07E-016  (Modified Grain method)
    Subcooled liquid VP: 2.18E-013 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):  0.08181
       log Kow used: 5.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.206e-005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.05E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.071E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.89  (KowWin est)
  Log Kaw used:  -13.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.257
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6899
   Biowin2 (Non-Linear Model)     :   0.5252
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1575  (months      )
   Biowin4 (Primary Survey Model) :   3.2558  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3583
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4990
 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):  2.91E-011 Pa (2.18E-013 mm Hg)
  Log Koa (Koawin est  ): 19.257
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.03E+005 
       Octanol/air (Koa) model:  4.44E+006 
   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 = 259.5101 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.676 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  3.794E+006
      Log Koc:  6.579 

 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 = 3.837 (BCF = 6872)
       log Kow used: 5.89 (estimated)

 Volatilization from Water:
    Henry LC:  1.05E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.142E+012  hours   (4.759E+010 days)
    Half-Life from Model Lake : 1.246E+013  hours   (5.191E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              91.62  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    90.86  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       0.00813         0.989        1000       
   Water     3.15            1.44e+003    1000       
   Soil      43.9            2.88e+003    1000       
   Sediment  53              1.3e+004     0          
     Persistence Time: 4.02e+003 hr

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