ChemSpider 2D Image | 2-butyl-6-hydroxy-3-(2'-(1H-tetrazol-5-yl)biphenyl-4-ylmethyl)-3H-quinazolin-4-one | C26H24N6O2

2-butyl-6-hydroxy-3-(2'-(1H-tetrazol-5-yl)biphenyl-4-ylmethyl)-3H-quinazolin-4-one

  • Molecular FormulaC26H24N6O2
  • Average mass452.508 Da
  • Monoisotopic mass452.196075 Da
  • ChemSpider ID3713

More details:

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

2-butyl-6-hydroxy-3-(2'-(1H-tetrazol-5-yl)biphenyl-4-ylmethyl)-3H-quinazolin-4-one
2-BUTYL-6-HYDROXY-3-[2'-(1H-TETRAZOL-5-YL)-BIPHENYL-4-YLMETHYL]-3H-QUINAZOLIN-4-ONE
2-Butyl-6-hydroxy-3-{[2'-(1H-tetrazol-5-yl)-4-biphenylyl]methyl}-4(3H)-chinazolinon [German] [ACD/IUPAC Name]
2-Butyl-6-hydroxy-3-{[2'-(1H-tetrazol-5-yl)-4-biphenylyl]methyl}-4(3H)-quinazolinone [ACD/IUPAC Name]
2-Butyl-6-hydroxy-3-{[2'-(1H-tétrazol-5-yl)-4-biphénylyl]méthyl}-4(3H)-quinazolinone [French] [ACD/IUPAC Name]
2-butyl-6-hydroxy-3-{[2'-(2H-tetrazol-5-yl)biphenyl-4-yl]methyl}quinazolin-4(3H)-one
4(3H)-Quinazolinone, 2-butyl-6-hydroxy-3-[[2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl]- [ACD/Index Name]
4(3H)-quinazolinone, 2-butyl-6-hydroxy-3-[[2'-(2H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl]-
2-Butyl-6-hydroxy-3-[2'-(2H-tetrazol-5-yl)-biphenyl-4-ylmethyl]-3H-quinazolin-4-one
L-159,061

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

061 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 743.6±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 112.3±3.0 kJ/mol
Flash Point: 403.5±35.7 °C
Index of Refraction: 1.703
Molar Refractivity: 130.4±0.5 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.60
ACD/LogD (pH 5.5): 2.23
ACD/BCF (pH 5.5): 14.67
ACD/KOC (pH 5.5): 104.62
ACD/LogD (pH 7.4): 1.51
ACD/BCF (pH 7.4): 2.77
ACD/KOC (pH 7.4): 19.78
Polar Surface Area: 107 Å2
Polarizability: 51.7±0.5 10-24cm3
Surface Tension: 56.3±7.0 dyne/cm
Molar Volume: 336.2±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) =  4.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  731.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  320.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.24E-019  (Modified Grain method)
    Subcooled liquid VP: 9.19E-016 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):  0.5979
       log Kow used: 4.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.7853 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.08E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.222E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.64  (KowWin est)
  Log Kaw used:  -18.355  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.995
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9665
   Biowin2 (Non-Linear Model)     :   0.8836
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4997  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7091  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2599
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0275
 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):  1.23E-013 Pa (9.19E-016 mm Hg)
  Log Koa (Koawin est  ): 22.995
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.45E+007 
       Octanol/air (Koa) model:  2.43E+010 
   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 =  45.2420 E-12 cm3/molecule-sec
      Half-Life =     0.236 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.837 Hrs
   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    :  1.048E+008
      Log Koc:  8.020 

 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 = 2.871 (BCF = 743.2)
       log Kow used: 4.64 (estimated)

 Volatilization from Water:
    Henry LC:  1.08E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.153E+017  hours   (4.805E+015 days)
    Half-Life from Model Lake : 1.258E+018  hours   (5.242E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              63.14  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    62.57  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       0.000181        5.67         1000       
   Water     9.6             900          1000       
   Soil      80.5            1.8e+003     1000       
   Sediment  9.89            8.1e+003     0          
     Persistence Time: 2.04e+003 hr

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