ChemSpider 2D Image | 8-(4-Bromobenzyl)-2,4-dimethyl-5,6-dihydropyrido[2,3-d]pyrimidin-7(8H)-one | C16H16BrN3O

8-(4-Bromobenzyl)-2,4-dimethyl-5,6-dihydropyrido[2,3-d]pyrimidin-7(8H)-one

  • Molecular FormulaC16H16BrN3O
  • Average mass346.222 Da
  • Monoisotopic mass345.047668 Da
  • ChemSpider ID8422490

More details:

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

145733-62-6 [RN]
8-(4-Brombenzyl)-2,4-dimethyl-5,8-dihydropyrido[2,3-d]pyrimidin-7(6H)-on [German] [ACD/IUPAC Name]
8-(4-Bromobenzyl)-2,4-dimethyl-5,6-dihydropyrido[2,3-d]pyrimidin-7(8H)-one
8-(4-Bromobenzyl)-2,4-dimethyl-5,8-dihydropyrido[2,3-d]pyrimidin-7(6H)-one [ACD/IUPAC Name]
8-(4-Bromobenzyl)-2,4-diméthyl-5,8-dihydropyrido[2,3-d]pyrimidin-7(6H)-one [French] [ACD/IUPAC Name]
Pyrido[2,3-d]pyrimidin-7(6H)-one, 8-[(4-bromophenyl)methyl]-5,8-dihydro-2,4-dimethyl- [ACD/Index Name]
[145733-62-6] [RN]
8-((4-bromophenyl)methyl)-5,8-dihydro-2,4-dimethylpyrido(2,3-d)pyrimidin-7(6h)-one
8-(4-Bromobenzyl)-2,4-dimethyl-5,6-dihydropyrido-[2,3-d]pyrimidin-7(8H)-one
8-(4-Bromo-benzyl)-2,4-dimethyl-5,8-dihydro-6H-pyrido[2,3-d]pyrimidin-7-one
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.5±0.1 g/cm3
    Boiling Point: 571.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.7±3.0 kJ/mol
    Flash Point: 299.3±30.1 °C
    Index of Refraction: 1.634
    Molar Refractivity: 84.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.51
    ACD/LogD (pH 5.5): 2.54
    ACD/BCF (pH 5.5): 29.58
    ACD/KOC (pH 5.5): 211.72
    ACD/LogD (pH 7.4): 3.44
    ACD/BCF (pH 7.4): 237.27
    ACD/KOC (pH 7.4): 1697.92
    Polar Surface Area: 46 Å2
    Polarizability: 33.6±0.5 10-24cm3
    Surface Tension: 58.6±3.0 dyne/cm
    Molar Volume: 237.3±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) =  4.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  459.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.73E-009  (Modified Grain method)
    Subcooled liquid VP: 2.81E-007 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):  1.43
       log Kow used: 4.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  56.995 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.31E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.507E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.29  (KowWin est)
  Log Kaw used:  -10.271  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.561
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8465
   Biowin2 (Non-Linear Model)     :   0.6978
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0193  (months      )
   Biowin4 (Primary Survey Model) :   3.1945  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0004
   Biowin6 (MITI Non-Linear Model):   0.0180
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1062
 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):  3.75E-005 Pa (2.81E-007 mm Hg)
  Log Koa (Koawin est  ): 14.561
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0801 
       Octanol/air (Koa) model:  89.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.743 
       Mackay model           :  0.865 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.2620 E-12 cm3/molecule-sec
      Half-Life =     0.480 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.766 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.804 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1929
      Log Koc:  3.285 

 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 = 2.600 (BCF = 397.7)
       log Kow used: 4.29 (estimated)

 Volatilization from Water:
    Henry LC:  1.31E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.316E+008  hours   (3.465E+007 days)
    Half-Life from Model Lake : 9.072E+009  hours   (3.78E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              44.73  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    44.29  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       3.02e-005       11.5         1000       
   Water     8.08            1.44e+003    1000       
   Soil      87.1            2.88e+003    1000       
   Sediment  4.87            1.3e+004     0          
     Persistence Time: 3.01e+003 hr

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