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Search term: MF = 'C_{20}H_{15}ClN_{2}OS'
ChemSpider 2D Image | 3-(2-Chlorobenzyl)-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4(3H)-one | C20H15ClN2OS

3-(2-Chlorobenzyl)-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4(3H)-one

  • Molecular FormulaC20H15ClN2OS
  • Average mass366.864 Da
  • Monoisotopic mass366.059357 Da
  • ChemSpider ID1005246

More details:

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

3-(2-Chlorbenzyl)-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4(3H)-on [German] [ACD/IUPAC Name]
3-(2-Chlorobenzyl)-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4(3H)-one [ACD/IUPAC Name]
3-(2-Chlorobenzyl)-5-(4-méthylphényl)thiéno[2,3-d]pyrimidin-4(3H)-one [French] [ACD/IUPAC Name]
Thieno[2,3-d]pyrimidin-4(3H)-one, 3-[(2-chlorophenyl)methyl]-5-(4-methylphenyl)- [ACD/Index Name]
3-[(2-chlorophenyl)methyl]-5-(4-methylphenyl)-3-hydrothiopheno[2,3-d]pyrimidin-4-one
3-[(2-chlorophenyl)methyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one

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

ZINC00951885 [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: 544.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.3±3.0 kJ/mol
Flash Point: 283.0±32.9 °C
Index of Refraction: 1.682
Molar Refractivity: 104.6±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.96
ACD/LogD (pH 5.5): 4.95
ACD/BCF (pH 5.5): 3417.07
ACD/KOC (pH 5.5): 11775.64
ACD/LogD (pH 7.4): 4.95
ACD/BCF (pH 7.4): 3417.07
ACD/KOC (pH 7.4): 11775.64
Polar Surface Area: 61 Å2
Polarizability: 41.5±0.5 10-24cm3
Surface Tension: 50.9±7.0 dyne/cm
Molar Volume: 276.2±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) =  5.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  538.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.81E-011  (Modified Grain method)
    Subcooled liquid VP: 2.92E-009 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):  0.1431
       log Kow used: 5.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.20274 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.21E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.106E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.31  (KowWin est)
  Log Kaw used:  -10.044  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.354
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6553
   Biowin2 (Non-Linear Model)     :   0.2793
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0528  (months      )
   Biowin4 (Primary Survey Model) :   3.2900  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1743
   Biowin6 (MITI Non-Linear Model):   0.0019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3326
 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):  3.89E-007 Pa (2.92E-009 mm Hg)
  Log Koa (Koawin est  ): 15.354
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.71 
       Octanol/air (Koa) model:  555 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.2988 E-12 cm3/molecule-sec
      Half-Life =     0.217 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.604 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.22E+005
      Log Koc:  5.625 

 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 = 3.388 (BCF = 2444)
       log Kow used: 5.31 (estimated)

 Volatilization from Water:
    Henry LC:  2.21E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.074E+008  hours   (2.114E+007 days)
    Half-Life from Model Lake : 5.536E+009  hours   (2.307E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              85.36  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.63  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       0.00336         5.21         1000       
   Water     4.93            1.44e+003    1000       
   Soil      66.1            2.88e+003    1000       
   Sediment  29              1.3e+004     0          
     Persistence Time: 3.87e+003 hr

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