ChemSpider 2D Image | 2-{4-[(2-Chlorobenzyl)oxy]-3-ethoxyphenyl}-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one | C25H23ClN2O3S

2-{4-[(2-Chlorobenzyl)oxy]-3-ethoxyphenyl}-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one

  • Molecular FormulaC25H23ClN2O3S
  • Average mass466.980 Da
  • Monoisotopic mass466.111786 Da
  • ChemSpider ID1286731

More details:

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

[1]Benzothieno[2,3-d]pyrimidin-4(3H)-one, 2-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-5,6,7,8-tetrahydro- [ACD/Index Name]
[1]benzothieno[2,3-d]pyrimidin-4-ol, 2-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-5,6,7,8-tetrahydro-
2-{4-[(2-Chlorbenzyl)oxy]-3-ethoxyphenyl}-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-on [German] [ACD/IUPAC Name]
2-{4-[(2-Chlorobenzyl)oxy]-3-ethoxyphenyl}-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one [ACD/IUPAC Name]
2-{4-[(2-Chlorobenzyl)oxy]-3-éthoxyphényl}-5,6,7,8-tétrahydro[1]benzothiéno[2,3-d]pyrimidin-4(3H)-one [French] [ACD/IUPAC Name]
2-[4-(2-Chloro-benzyloxy)-3-ethoxy-phenyl]-5,6,7,8-tetrahydro-3H-benzo[4,5]thieno[2,3-d]pyrimidin-4-one
2-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
2-{4-[(2-chlorobenzyl)oxy]-3-ethoxyphenyl}-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-ol
357618-89-4 [RN]

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

CDS1_002013 [DBID]
ChemDiv1_008413 [DBID]
DivK1c_003053 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.683
    Molar Refractivity: 127.0±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 6.35
    ACD/LogD (pH 5.5): 5.32
    ACD/BCF (pH 5.5): 6450.55
    ACD/KOC (pH 5.5): 18556.68
    ACD/LogD (pH 7.4): 5.32
    ACD/BCF (pH 7.4): 6447.62
    ACD/KOC (pH 7.4): 18548.25
    Polar Surface Area: 88 Å2
    Polarizability: 50.3±0.5 10-24cm3
    Surface Tension: 52.2±7.0 dyne/cm
    Molar Volume: 334.8±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) =  7.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  712.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  311.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.71E-017  (Modified Grain method)
    Subcooled liquid VP: 7.8E-014 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):  0.0004157
       log Kow used: 7.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0015396 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.21E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.962E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.55  (KowWin est)
  Log Kaw used:  -12.764  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.314
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9261
   Biowin2 (Non-Linear Model)     :   0.9373
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6404  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2313  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1742
   Biowin6 (MITI Non-Linear Model):   0.0019
 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):  1.04E-011 Pa (7.8E-014 mm Hg)
  Log Koa (Koawin est  ): 20.314
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.88E+005 
       Octanol/air (Koa) model:  5.06E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  81.7023 E-12 cm3/molecule-sec
      Half-Life =     0.131 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.571 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  2.121E+006
      Log Koc:  6.327 

 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 = 4.058 (BCF = 1.143e+004)
       log Kow used: 7.55 (estimated)

 Volatilization from Water:
    Henry LC:  4.21E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.005E+011  hours   (1.252E+010 days)
    Half-Life from Model Lake : 3.278E+012  hours   (1.366E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              93.98  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.20  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       0.0105          3.14         1000       
   Water     0.739           4.32e+003    1000       
   Soil      42.6            8.64e+003    1000       
   Sediment  56.7            3.89e+004    0          
     Persistence Time: 1.13e+004 hr

    Click to predict properties on the Chemicalize site


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