ChemSpider 2D Image | N-[2-(3,4-Dimethoxyphenyl)ethyl]-2-[(7-methyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide | C23H27N3O3S2

N-[2-(3,4-Dimethoxyphenyl)ethyl]-2-[(7-methyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide

  • Molecular FormulaC23H27N3O3S2
  • Average mass457.609 Da
  • Monoisotopic mass457.149384 Da
  • ChemSpider ID2071618

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

Acetamide, N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(5,6,7,8-tetrahydro-7-methyl[1]benzothieno[2,3-d]pyrimidin-4-yl)thio]- [ACD/Index Name]
N-[2-(3,4-Dimethoxyphenyl)ethyl]-2-[(7-methyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-yl)sulfanyl]acetamid [German] [ACD/IUPAC Name]
N-[2-(3,4-Dimethoxyphenyl)ethyl]-2-[(7-methyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide [ACD/IUPAC Name]
N-[2-(3,4-Diméthoxyphényl)éthyl]-2-[(7-méthyl-5,6,7,8-tétrahydro[1]benzothiéno[2,3-d]pyrimidin-4-yl)sulfanyl]acétamide [French] [ACD/IUPAC Name]
457640-44-7 [RN]
MFCD03230942
N-(3,4-dimethoxyphenethyl)-2-((7-methyl-5,6,7,8-tetrahydrobenzo[4,5]thieno[2,3-d]pyrimidin-4-yl)thio)acetamide
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-({11-methyl-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl}sulfanyl)acetamide
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(7-methyl(5,6,7,8-tetrahydrobenzo[b]thiopheno[3,2-e]pyrimidin-4-ylthio))acetamide
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(7-methyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-yl)thio]acetamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 04392273 [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: 682.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 100.1±3.0 kJ/mol
    Flash Point: 366.7±31.5 °C
    Index of Refraction: 1.647
    Molar Refractivity: 126.9±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.97
    ACD/LogD (pH 5.5): 4.27
    ACD/BCF (pH 5.5): 1031.62
    ACD/KOC (pH 5.5): 4996.55
    ACD/LogD (pH 7.4): 4.27
    ACD/BCF (pH 7.4): 1031.67
    ACD/KOC (pH 7.4): 4996.79
    Polar Surface Area: 127 Å2
    Polarizability: 50.3±0.5 10-24cm3
    Surface Tension: 63.8±5.0 dyne/cm
    Molar Volume: 349.1±5.0 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) =  4.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  625.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  271.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.02E-014  (Modified Grain method)
    Subcooled liquid VP: 1.55E-011 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):  0.1493
       log Kow used: 4.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.73813 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.78E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.218E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.63  (KowWin est)
  Log Kaw used:  -13.557  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.187
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0583
   Biowin2 (Non-Linear Model)     :   0.9863
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9426  (months      )
   Biowin4 (Primary Survey Model) :   3.4787  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0167
   Biowin6 (MITI Non-Linear Model):   0.0050
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3866
 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):  2.07E-009 Pa (1.55E-011 mm Hg)
  Log Koa (Koawin est  ): 18.187
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.45E+003 
       Octanol/air (Koa) model:  3.78E+005 
   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 = 181.5977 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.707 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 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    :  1.905E+005
      Log Koc:  5.280 

 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 = 2.862 (BCF = 728.6)
       log Kow used: 4.63 (estimated)

 Volatilization from Water:
    Henry LC:  6.78E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.847E+012  hours   (7.697E+010 days)
    Half-Life from Model Lake : 2.015E+013  hours   (8.397E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              62.65  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    62.08  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       0.000303        0.254        1000       
   Water     7.55            1.44e+003    1000       
   Soil      82.4            2.88e+003    1000       
   Sediment  10.1            1.3e+004     0          
     Persistence Time: 3.07e+003 hr

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