ChemSpider 2D Image | 1-(4-Chlorobenzyl)-3-(4-chlorophenyl)-6,6-dimethyl-1,5,6,8-tetrahydro-2H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidine-2,4(3H)-dione | C24H20Cl2N2O3S

1-(4-Chlorobenzyl)-3-(4-chlorophenyl)-6,6-dimethyl-1,5,6,8-tetrahydro-2H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidine-2,4(3H)-dione

  • Molecular FormulaC24H20Cl2N2O3S
  • Average mass487.398 Da
  • Monoisotopic mass486.057159 Da
  • ChemSpider ID1447280

More details:

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

1-(4-Chlorbenzyl)-3-(4-chlorphenyl)-6,6-dimethyl-1,5,6,8-tetrahydro-2H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-2,4(3H)-dion [German] [ACD/IUPAC Name]
1-(4-Chlorobenzyl)-3-(4-chlorophenyl)-6,6-dimethyl-1,5,6,8-tetrahydro-2H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidine-2,4(3H)-dione [ACD/IUPAC Name]
1-(4-Chlorobenzyl)-3-(4-chlorophényl)-6,6-diméthyl-1,5,6,8-tétrahydro-2H-pyrano[4',3':4,5]thiéno[2,3-d]pyrimidine-2,4(3H)-dione [French] [ACD/IUPAC Name]
2H-Pyrano[4',3':4,5]thieno[2,3-d]pyrimidine-2,4(3H)-dione, 3-(4-chlorophenyl)-1-[(4-chlorophenyl)methyl]-1,5,6,8-tetrahydro-6,6-dimethyl- [ACD/Index Name]
1-(4-Chloro-benzyl)-3-(4-chloro-phenyl)-6,6-dimethyl-1,5,6,8-tetrahydro-7-oxa-9-thia-1,3-diaza-fluorene-2,4-dione
3-(4-chlorophenyl)-1-[(4-chlorophenyl)methyl]-6,6-dimethyl-5,8-dihydropyrano[2,3]thieno[2,4-b]pyrimidine-2,4-dione
799825-43-7 [RN]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 660.2±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 97.2±3.0 kJ/mol
    Flash Point: 353.1±34.3 °C
    Index of Refraction: 1.655
    Molar Refractivity: 126.1±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 5.37
    ACD/LogD (pH 5.5): 5.65
    ACD/BCF (pH 5.5): 11584.75
    ACD/KOC (pH 5.5): 28217.54
    ACD/LogD (pH 7.4): 5.65
    ACD/BCF (pH 7.4): 11584.75
    ACD/KOC (pH 7.4): 28217.54
    Polar Surface Area: 78 Å2
    Polarizability: 50.0±0.5 10-24cm3
    Surface Tension: 57.6±3.0 dyne/cm
    Molar Volume: 343.5±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) =  4.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  646.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  281.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.33E-015  (Modified Grain method)
    Subcooled liquid VP: 4.31E-012 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):  0.1445
       log Kow used: 4.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00015825 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Imides
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.28E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.809E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.42  (KowWin est)
  Log Kaw used:  -9.031  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.451
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3806
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4881  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6507  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6061
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7299
 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):  5.75E-010 Pa (4.31E-012 mm Hg)
  Log Koa (Koawin est  ): 13.451
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.22E+003 
       Octanol/air (Koa) model:  6.93 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  95.2442 E-12 cm3/molecule-sec
      Half-Life =     0.112 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.348 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    34.222500 E-17 cm3/molecule-sec
      Half-Life =     0.033 Days (at 7E11 mol/cm3)
      Half-Life =     48.221 Min
   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    :  2.019E+004
      Log Koc:  4.305 

 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 = 2.704 (BCF = 506.1)
       log Kow used: 4.42 (estimated)

 Volatilization from Water:
    Henry LC:  2.28E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.669E+007  hours   (2.362E+006 days)
    Half-Life from Model Lake : 6.185E+008  hours   (2.577E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              51.76  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    51.27  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       0.00595         0.619        1000       
   Water     5.81            4.32e+003    1000       
   Soil      86.9            8.64e+003    1000       
   Sediment  7.27            3.89e+004    0          
     Persistence Time: 4.83e+003 hr

    Click to predict properties on the Chemicalize site


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