ChemSpider 2D Image | 2,4-dimethyl-5-hydroxy-8-(2'-(1H-tetrazol-5-yl)biphenyl-4-ylmethyl)-8H-pyrido(2,3-d)pyrimidin-7-one | C23H19N7O2

2,4-dimethyl-5-hydroxy-8-(2'-(1H-tetrazol-5-yl)biphenyl-4-ylmethyl)-8H-pyrido(2,3-d)pyrimidin-7-one

  • Molecular FormulaC23H19N7O2
  • Average mass425.443 Da
  • Monoisotopic mass425.160034 Da
  • ChemSpider ID14203345

More details:

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

2,4-dimethyl-5-hydroxy-8-(2'-(1H-tetrazol-5-yl)biphenyl-4-ylmethyl)-8H-pyrido(2,3-d)pyrimidin-7-one
5-Hydroxy-2,4-dimethyl-8-{[2'-(1H-tetrazol-5-yl)-4-biphenylyl]methyl}pyrido[2,3-d]pyrimidin-7(8H)-on [German] [ACD/IUPAC Name]
5-Hydroxy-2,4-dimethyl-8-{[2'-(1H-tetrazol-5-yl)-4-biphenylyl]methyl}pyrido[2,3-d]pyrimidin-7(8H)-one [ACD/IUPAC Name]
5-Hydroxy-2,4-diméthyl-8-{[2'-(1H-tétrazol-5-yl)-4-biphénylyl]méthyl}pyrido[2,3-d]pyrimidin-7(8H)-one [French] [ACD/IUPAC Name]
5-hydroxy-2,4-dimethyl-8-{[2'-(2H-tetrazol-5-yl)biphenyl-4-yl]methyl}pyrido[2,3-d]pyrimidin-7(8H)-one
Pyrido[2,3-d]pyrimidin-7(8H)-one, 5-hydroxy-2,4-dimethyl-8-[[2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl]- [ACD/Index Name]
5-Hydroxy-2,4-dimethyl-8-[2'-(1H-tetrazol-5-yl)-biphenyl-4-ylmethyl]-8H-pyrido[2,3-d]pyrimidin-7-one
5-Hydroxy-2,4-dimethyl-8-[2'-(2H-tetrazol-5-yl)-biphenyl-4-ylmethyl]-8H-pyrido[2,3-d]pyrimidin-7-one
CHEMBL72838

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

Density: 1.4±0.1 g/cm3
Boiling Point: 711.5±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 109.2±3.0 kJ/mol
Flash Point: 384.1±35.7 °C
Index of Refraction: 1.708
Molar Refractivity: 116.2±0.3 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.16
ACD/LogD (pH 5.5): -1.35
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.00
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 121 Å2
Polarizability: 46.1±0.5 10-24cm3
Surface Tension: 82.7±3.0 dyne/cm
Molar Volume: 298.0±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) =  3.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  727.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  319.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.72E-021  (Modified Grain method)
    Subcooled liquid VP: 1.17E-017 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):  2.525
       log Kow used: 3.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.3783 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.03E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.268E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.43  (KowWin est)
  Log Kaw used:  -16.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.806
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9139
   Biowin2 (Non-Linear Model)     :   0.6849
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3647  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5688  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2488
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6025
 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):  1.56E-015 Pa (1.17E-017 mm Hg)
  Log Koa (Koawin est  ): 19.806
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.92E+009 
       Octanol/air (Koa) model:  1.57E+007 
   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 =  61.9345 E-12 cm3/molecule-sec
      Half-Life =     0.173 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.072 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.810000 E-17 cm3/molecule-sec
      Half-Life =     1.415 Days (at 7E11 mol/cm3)
      Half-Life =     33.956 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    :  1.184E+006
      Log Koc:  6.073 

 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 = 1.938 (BCF = 86.61)
       log Kow used: 3.43 (estimated)

 Volatilization from Water:
    Henry LC:  1.03E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.172E+015  hours   (4.885E+013 days)
    Half-Life from Model Lake : 1.279E+016  hours   (5.329E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              11.53  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.36  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       0.117           3.69         1000       
   Water     16.5            900          1000       
   Soil      82.4            1.8e+003     1000       
   Sediment  1.01            8.1e+003     0          
     Persistence Time: 1.19e+003 hr

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