ChemSpider 2D Image | [1]benzothieno[2,3-d]pyrimidin-4-ol, 2-(chloromethyl)-5,6,7,8-tetrahydro-7-methyl- | C12H13ClN2OS

[1]benzothieno[2,3-d]pyrimidin-4-ol, 2-(chloromethyl)-5,6,7,8-tetrahydro-7-methyl-

  • Molecular FormulaC12H13ClN2OS
  • Average mass268.762 Da
  • Monoisotopic mass268.043701 Da
  • ChemSpider ID2936918

More details:

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

[1]Benzothieno[2,3-d]pyrimidin-4(3H)-one, 2-(chloromethyl)-5,6,7,8-tetrahydro-7-methyl- [ACD/Index Name]
[1]benzothieno[2,3-d]pyrimidin-4-ol, 2-(chloromethyl)-5,6,7,8-tetrahydro-7-methyl-
2-(Chlormethyl)-7-methyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(1H)-on
2-(Chlormethyl)-7-methyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-on [German] [ACD/IUPAC Name]
2-(Chloromethyl)-5,6,7,8-tetrahydro-7-methyl[1]benzothieno[2,3-d]pyrimidin-4(1H)-one
2-(Chloromethyl)-7-methyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(1H)-one
2-(Chloromethyl)-7-methyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one [ACD/IUPAC Name]
2-(Chlorométhyl)-7-méthyl-5,6,7,8-tétrahydro[1]benzothiéno[2,3-d]pyrimidin-4(3H)-one [French] [ACD/IUPAC Name]
2-Chloromethyl-7-methyl-5,6,7,8-tetrahydro-3H-benzo[4,5]thieno[2,3-d]pyrimidin-4-one
5-(chloromethyl)-11-methyl-8-thia-4,6-diazatricyclo[7.4.0.0,2,7]trideca-1(9),2(7),5-trien-3-one
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.6±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.752
    Molar Refractivity: 69.4±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.79
    ACD/LogD (pH 5.5): 2.63
    ACD/BCF (pH 5.5): 58.49
    ACD/KOC (pH 5.5): 640.46
    ACD/LogD (pH 7.4): 2.63
    ACD/BCF (pH 7.4): 58.45
    ACD/KOC (pH 7.4): 640.06
    Polar Surface Area: 70 Å2
    Polarizability: 27.5±0.5 10-24cm3
    Surface Tension: 58.2±7.0 dyne/cm
    Molar Volume: 169.9±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) =  3.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  502.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.31E-010  (Modified Grain method)
    Subcooled liquid VP: 2.36E-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):  17.47
       log Kow used: 3.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  482.91 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.30E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.694E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.54  (KowWin est)
  Log Kaw used:  -8.469  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.009
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7725
   Biowin2 (Non-Linear Model)     :   0.6442
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3008  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4948  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0833
   Biowin6 (MITI Non-Linear Model):   0.0128
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1224
 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):  3.15E-006 Pa (2.36E-008 mm Hg)
  Log Koa (Koawin est  ): 12.009
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.953 
       Octanol/air (Koa) model:  0.251 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.972 
       Mackay model           :  0.987 
       Octanol/air (Koa) model:  0.952 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.2495 E-12 cm3/molecule-sec
      Half-Life =     1.475 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.705 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.979 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3761
      Log Koc:  3.575 

 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 = 2.024 (BCF = 105.6)
       log Kow used: 3.54 (estimated)

 Volatilization from Water:
    Henry LC:  8.3E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.159E+007  hours   (4.827E+005 days)
    Half-Life from Model Lake : 1.264E+008  hours   (5.266E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              13.97  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.78  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       0.0305          35.4         1000       
   Water     11.7            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  0.934           8.1e+003     0          
     Persistence Time: 1.81e+003 hr

    Click to predict properties on the Chemicalize site


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