ChemSpider 2D Image | 2-(Chloromethyl)-6-(4-chlorophenyl)thieno[3,2-d]pyrimidin-4(1H)-one | C13H8Cl2N2OS

2-(Chloromethyl)-6-(4-chlorophenyl)thieno[3,2-d]pyrimidin-4(1H)-one

  • Molecular FormulaC13H8Cl2N2OS
  • Average mass311.186 Da
  • Monoisotopic mass309.973450 Da
  • ChemSpider ID1842485

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

2-(Chlormethyl)-6-(4-chlorphenyl)thieno[3,2-d]pyrimidin-4(1H)-on [German] [ACD/IUPAC Name]
2-(chloromethyl)-6-(4-chlorophenyl)-3H,4H-thieno[3,2-d]pyrimidin-4-one
2-(Chloromethyl)-6-(4-chlorophenyl)thieno[3,2-d]pyrimidin-4(1H)-one [ACD/IUPAC Name]
2-(Chlorométhyl)-6-(4-chlorophényl)thiéno[3,2-d]pyrimidin-4(1H)-one [French] [ACD/IUPAC Name]
2-(chloromethyl)-6-(4-chlorophenyl)thieno[3,2-d]pyrimidin-4(3H)-one
851398-76-0 [RN]
Thieno[3,2-d]pyrimidin-4(1H)-one, 2-(chloromethyl)-6-(4-chlorophenyl)- [ACD/Index Name]
thieno[3,2-d]pyrimidin-4(3H)-one, 2-(chloromethyl)-6-(4-chlorophenyl)-
2-(chloromethyl)-6-(4-chlorophenyl)-1H-thieno[3,2-d]pyrimidin-4-one
2-(chloromethyl)-6-(4-chlorophenyl)-3-hydrothiopheno[3,2-d]pyrimidin-4-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000566402 [DBID]
SMR000153523 [DBID]
ZINC03351153 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 500.7±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.9±3.0 kJ/mol
    Flash Point: 256.6±32.9 °C
    Index of Refraction: 1.736
    Molar Refractivity: 78.8±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.08
    ACD/LogD (pH 5.5): 3.45
    ACD/BCF (pH 5.5): 244.77
    ACD/KOC (pH 5.5): 1784.35
    ACD/LogD (pH 7.4): 3.45
    ACD/BCF (pH 7.4): 244.77
    ACD/KOC (pH 7.4): 1784.35
    Polar Surface Area: 70 Å2
    Polarizability: 31.2±0.5 10-24cm3
    Surface Tension: 59.2±7.0 dyne/cm
    Molar Volume: 196.2±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) =  4.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  552.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.61E-012  (Modified Grain method)
    Subcooled liquid VP: 1.28E-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):  2.677
       log Kow used: 4.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.011 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.28E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.011E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.21  (KowWin est)
  Log Kaw used:  -9.666  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.876
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0718
   Biowin2 (Non-Linear Model)     :   0.0008
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9968  (months      )
   Biowin4 (Primary Survey Model) :   3.0244  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2736
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3098
 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):  1.71E-007 Pa (1.28E-009 mm Hg)
  Log Koa (Koawin est  ): 13.876
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  17.6 
       Octanol/air (Koa) model:  18.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.4366 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.640 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.959E+004
      Log Koc:  4.598 

 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 = 2.542 (BCF = 348.5)
       log Kow used: 4.21 (estimated)

 Volatilization from Water:
    Henry LC:  5.28E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.956E+008  hours   (8.15E+006 days)
    Half-Life from Model Lake : 2.134E+009  hours   (8.891E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              40.46  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    40.06  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       0.0145          1.28         1000       
   Water     10.1            1.44e+003    1000       
   Soil      84.8            2.88e+003    1000       
   Sediment  5.06            1.3e+004     0          
     Persistence Time: 2.28e+003 hr

    Click to predict properties on the Chemicalize site


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