ChemSpider 2D Image | 2,4-Bis(benzyloxy)pyrimidine | C18H16N2O2

2,4-Bis(benzyloxy)pyrimidine

  • Molecular FormulaC18H16N2O2
  • Average mass292.332 Da
  • Monoisotopic mass292.121185 Da
  • ChemSpider ID8622799

More details:

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

2,4-Bis(benzyloxy)pyrimidin [German] [ACD/IUPAC Name]
2,4-bis-(Benzyloxy)pyrimidine
2,4-Bis(benzyloxy)pyrimidine [ACD/IUPAC Name]
2,4-Bis(benzyloxy)pyrimidine [French] [ACD/IUPAC Name]
7306-79-8 [RN]
Pyrimidine, 2,4-bis(phenylmethoxy)- [ACD/Index Name]
T6N CNJ BO1R& DO1R [WLN]
2,4-bis(phenylmethoxy)pyrimidine
2,4-dibenzyloxypyrimidine
Bisbenzyloxypyrimidine
More...
  • Miscellaneous

    • Safety:

      26-37 Alfa Aesar H27446
      36/37/38 Alfa Aesar H27446
      H315-H319-H335 Alfa Aesar H27446
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar H27446
      Warning Alfa Aesar H27446
      WARNING: Irritates lungs, eyes, skin Alfa Aesar H27446

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

Density: 1.2±0.1 g/cm3
Boiling Point: 479.5±47.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 71.6±3.0 kJ/mol
Flash Point: 171.0±19.5 °C
Index of Refraction: 1.608
Molar Refractivity: 84.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.50
ACD/LogD (pH 5.5): 4.17
ACD/BCF (pH 5.5): 866.26
ACD/KOC (pH 5.5): 4407.37
ACD/LogD (pH 7.4): 4.17
ACD/BCF (pH 7.4): 867.59
ACD/KOC (pH 7.4): 4414.13
Polar Surface Area: 44 Å2
Polarizability: 33.6±0.5 10-24cm3
Surface Tension: 50.3±3.0 dyne/cm
Molar Volume: 245.3±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) =  4.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  412.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  161.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.58E-007  (Modified Grain method)
    Subcooled liquid VP: 4.01E-006 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):  0.9471
       log Kow used: 4.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.9206 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.54E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.417E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.87  (KowWin est)
  Log Kaw used:  -6.645  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.515
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1284
   Biowin2 (Non-Linear Model)     :   0.9990
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4809  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5900  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2201
   Biowin6 (MITI Non-Linear Model):   0.1115
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4686
 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):  0.000535 Pa (4.01E-006 mm Hg)
  Log Koa (Koawin est  ): 11.515
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00561 
       Octanol/air (Koa) model:  0.0804 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.169 
       Mackay model           :  0.31 
       Octanol/air (Koa) model:  0.865 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.0598 E-12 cm3/molecule-sec
      Half-Life =     0.218 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.616 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.239 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.47E+004
      Log Koc:  4.167 

 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 = 3.048 (BCF = 1118)
       log Kow used: 4.87 (estimated)

 Volatilization from Water:
    Henry LC:  5.54E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.807E+005  hours   (7529 days)
    Half-Life from Model Lake : 1.971E+006  hours   (8.214E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              73.16  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    72.52  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       0.0344          5.23         1000       
   Water     9.54            900          1000       
   Soil      74              1.8e+003     1000       
   Sediment  16.4            8.1e+003     0          
     Persistence Time: 1.92e+003 hr

Click to predict properties on the Chemicalize site


Advertisement