ChemSpider 2D Image | 4-[(4-Chlorobenzyl)sulfanyl]-9-methyl-7-phenylpyrido[3',2':4,5]furo[3,2-d]pyrimidine | C23H16ClN3OS

4-[(4-Chlorobenzyl)sulfanyl]-9-methyl-7-phenylpyrido[3',2':4,5]furo[3,2-d]pyrimidine

  • Molecular FormulaC23H16ClN3OS
  • Average mass417.911 Da
  • Monoisotopic mass417.070251 Da
  • ChemSpider ID1418470

More details:

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

4-[(4-Chlorbenzyl)sulfanyl]-9-methyl-7-phenylpyrido[3',2':4,5]furo[3,2-d]pyrimidin [German] [ACD/IUPAC Name]
4-[(4-Chlorobenzyl)sulfanyl]-9-methyl-7-phenylpyrido[3',2':4,5]furo[3,2-d]pyrimidine [ACD/IUPAC Name]
4-[(4-Chlorobenzyl)sulfanyl]-9-méthyl-7-phénylpyrido[3',2':4,5]furo[3,2-d]pyrimidine [French] [ACD/IUPAC Name]
Pyrido[3',2':4,5]furo[3,2-d]pyrimidine, 4-[[(4-chlorophenyl)methyl]thio]-9-methyl-7-phenyl- [ACD/Index Name]
4-[(4-chlorobenzyl)thio]-9-methyl-7-phenylpyrido[3',2':4,5]furo[3,2-d]pyrimidine
4-[(4-chlorophenyl)methylsulfanyl]-9-methyl-7-phenylpyrido[2,3]furo[2,4-d]pyrimidine
496970-82-2 [RN]
AC1LY8Z6
AGN-PC-0K9CXE
MCULE-1216569547
More...

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

AO-476/40672102 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 614.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 87.8±3.0 kJ/mol
    Flash Point: 325.5±31.5 °C
    Index of Refraction: 1.746
    Molar Refractivity: 119.3±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.50
    ACD/LogD (pH 5.5): 5.84
    ACD/BCF (pH 5.5): 16224.80
    ACD/KOC (pH 5.5): 35911.41
    ACD/LogD (pH 7.4): 5.84
    ACD/BCF (pH 7.4): 16224.98
    ACD/KOC (pH 7.4): 35911.81
    Polar Surface Area: 77 Å2
    Polarizability: 47.3±0.5 10-24cm3
    Surface Tension: 76.3±5.0 dyne/cm
    Molar Volume: 294.1±5.0 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) =  6.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  576.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.13E-012  (Modified Grain method)
    Subcooled liquid VP: 3.01E-010 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):  0.0004902
       log Kow used: 6.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00044684 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.53E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.268E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.53  (KowWin est)
  Log Kaw used:  -10.204  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.734
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5263
   Biowin2 (Non-Linear Model)     :   0.1240
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7439  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0742  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2871
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0422
 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):  4.01E-008 Pa (3.01E-010 mm Hg)
  Log Koa (Koawin est  ): 16.734
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  74.8 
       Octanol/air (Koa) model:  1.33E+004 
   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 =  15.7594 E-12 cm3/molecule-sec
      Half-Life =     0.679 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.144 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1.591E+007
      Log Koc:  7.202 

 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 = 4.326 (BCF = 2.118e+004)
       log Kow used: 6.53 (estimated)

 Volatilization from Water:
    Henry LC:  1.53E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.823E+008  hours   (3.26E+007 days)
    Half-Life from Model Lake : 8.534E+009  hours   (3.556E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.47  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.70  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       0.00598         16.3         1000       
   Water     0.815           4.32e+003    1000       
   Soil      54.1            8.64e+003    1000       
   Sediment  45.1            3.89e+004    0          
     Persistence Time: 1.37e+004 hr

    Click to predict properties on the Chemicalize site


    Advertisement