ChemSpider 2D Image | 2-(1,3-benzoxazol-2-ylamino)-5-benzylpyrimidine-4,6-diol | C18H14N4O3

2-(1,3-benzoxazol-2-ylamino)-5-benzylpyrimidine-4,6-diol

  • Molecular FormulaC18H14N4O3
  • Average mass334.329 Da
  • Monoisotopic mass334.106598 Da
  • ChemSpider ID800031

More details:

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

2-(1,3-Benzoxazol-2-ylamino)-5-benzyl-6-hydroxy-4(1H)-pyrimidinon [German] [ACD/IUPAC Name]
2-(1,3-Benzoxazol-2-ylamino)-5-benzyl-6-hydroxy-4(1H)-pyrimidinone [ACD/IUPAC Name]
2-(1,3-Benzoxazol-2-ylamino)-5-benzyl-6-hydroxy-4(1H)-pyrimidinone [French] [ACD/IUPAC Name]
2-(1,3-benzoxazol-2-ylamino)-5-benzylpyrimidine-4,6-diol
4,6-Pyrimidinediol, 2-(2-benzoxazolylamino)-5-(phenylmethyl)- [ACD/Index Name]
2-(1,3-benzoxazol-2-ylamino)-5-benzyl-4,6-pyrimidinediol
2-(1,3-benzoxazol-2-ylamino)-5-benzyl-4-hydroxy-1H-pyrimidin-6-one
2-(Benzooxazol-2-ylamino)-5-benzyl-pyrimidine-4,6-diol
374085-97-9 [RN]
MFCD01950244

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

BIM-0010940.P001 [DBID]
CBMicro_010881 [DBID]
CDS1_003457 [DBID]
DivK1c_004497 [DBID]
ZINC04808129 [DBID]
ZINC04864491 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 613.5±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 94.4±3.0 kJ/mol
    Flash Point: 324.8±34.3 °C
    Index of Refraction: 1.751
    Molar Refractivity: 93.1±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.04
    ACD/LogD (pH 5.5): -0.34
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.80
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 104 Å2
    Polarizability: 36.9±0.5 10-24cm3
    Surface Tension: 79.6±3.0 dyne/cm
    Molar Volume: 228.3±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) =  2.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  658.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  286.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.58E-018  (Modified Grain method)
    Subcooled liquid VP: 2.05E-015 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):  29.48
       log Kow used: 2.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  215.87 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.14E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.850E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.83  (KowWin est)
  Log Kaw used:  -18.892  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.722
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9063
   Biowin2 (Non-Linear Model)     :   0.9269
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3783  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5282  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1342
   Biowin6 (MITI Non-Linear Model):   0.0040
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6393
 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):  2.73E-013 Pa (2.05E-015 mm Hg)
  Log Koa (Koawin est  ): 21.722
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.1E+007 
       Octanol/air (Koa) model:  1.29E+009 
   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 = 231.4176 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.555 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 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    :  3.345E+004
      Log Koc:  4.524 

 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 = 1.479 (BCF = 30.13)
       log Kow used: 2.83 (estimated)

 Volatilization from Water:
    Henry LC:  3.14E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.409E+017  hours   (1.421E+016 days)
    Half-Life from Model Lake : 3.719E+018  hours   (1.55E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               4.48  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.37  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       2.21e-005       1.06         1000       
   Water     13.6            900          1000       
   Soil      86.2            1.8e+003     1000       
   Sediment  0.214           8.1e+003     0          
     Persistence Time: 1.74e+003 hr

    Click to predict properties on the Chemicalize site


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