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Search term: MF = 'C_{20}H_{15}ClN_{2}OS'
ChemSpider 2D Image | 5-(4-Chlorophenyl)-4-(3,4-dimethylphenoxy)thieno[2,3-d]pyrimidine | C20H15ClN2OS

5-(4-Chlorophenyl)-4-(3,4-dimethylphenoxy)thieno[2,3-d]pyrimidine

  • Molecular FormulaC20H15ClN2OS
  • Average mass366.864 Da
  • Monoisotopic mass366.059357 Da
  • ChemSpider ID3621569

More details:

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

5-(4-Chlorophenyl)-4-(3,4-dimethylphenoxy)thieno[2,3-d]pyrimidine [ACD/IUPAC Name]
5-(4-Chlorophényl)-4-(3,4-diméthylphénoxy)thiéno[2,3-d]pyrimidine [French] [ACD/IUPAC Name]
5-(4-Chlorphenyl)-4-(3,4-dimethylphenoxy)thieno[2,3-d]pyrimidin [German] [ACD/IUPAC Name]
Thieno[2,3-d]pyrimidine, 5-(4-chlorophenyl)-4-(3,4-dimethylphenoxy)- [ACD/Index Name]
315678-04-7 [RN]
4-(3,4-dimethylphenoxy)-5-(4-chlorophenyl)thiopheno[2,3-d]pyrimidine
5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl 3,4-dimethylphenyl ether
AGN-PC-0LATZ1
AKOS001062476
MCULE-2879799423
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AF-399/15335331 [DBID]
ZINC04183608 [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: 533.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 77.9±3.0 kJ/mol
    Flash Point: 276.2±30.1 °C
    Index of Refraction: 1.668
    Molar Refractivity: 104.2±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 7.24
    ACD/LogD (pH 5.5): 5.74
    ACD/BCF (pH 5.5): 13561.67
    ACD/KOC (pH 5.5): 31584.54
    ACD/LogD (pH 7.4): 5.74
    ACD/BCF (pH 7.4): 13564.20
    ACD/KOC (pH 7.4): 31590.43
    Polar Surface Area: 63 Å2
    Polarizability: 41.3±0.5 10-24cm3
    Surface Tension: 53.9±3.0 dyne/cm
    Molar Volume: 279.8±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) =  6.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  510.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.33E-010  (Modified Grain method)
    Subcooled liquid VP: 1.5E-008 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):  0.01388
       log Kow used: 6.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.058929 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.14E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.626E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.50  (KowWin est)
  Log Kaw used:  -7.058  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.558
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6317
   Biowin2 (Non-Linear Model)     :   0.3071
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9740  (months      )
   Biowin4 (Primary Survey Model) :   3.0932  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0210
   Biowin6 (MITI Non-Linear Model):   0.0051
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9906
 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):  2E-006 Pa (1.5E-008 mm Hg)
  Log Koa (Koawin est  ): 13.558
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.5 
       Octanol/air (Koa) model:  8.87 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.982 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  59.7854 E-12 cm3/molecule-sec
      Half-Life =     0.179 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.147 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.862E+005
      Log Koc:  5.457 

 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 = 4.302 (BCF = 2.003e+004)
       log Kow used: 6.50 (estimated)

 Volatilization from Water:
    Henry LC:  2.14E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.24E+005  hours   (2.183E+004 days)
    Half-Life from Model Lake : 5.717E+006  hours   (2.382E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.43  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.66  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       0.0337          4.29         1000       
   Water     1.87            1.44e+003    1000       
   Soil      35.4            2.88e+003    1000       
   Sediment  62.7            1.3e+004     0          
     Persistence Time: 4.61e+003 hr

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