ChemSpider 2D Image | N-(2-Furylmethyl)-2-{[4-isopropyl-9-(methylsulfanyl)-2,3-dihydro-1H-cyclopenta[4',5']pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-7-yl]sulfanyl}acetamide | C23H24N4O2S3

N-(2-Furylmethyl)-2-{[4-isopropyl-9-(methylsulfanyl)-2,3-dihydro-1H-cyclopenta[4',5']pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-7-yl]sulfanyl}acetamide

  • Molecular FormulaC23H24N4O2S3
  • Average mass484.657 Da
  • Monoisotopic mass484.106140 Da
  • ChemSpider ID1521357

More details:

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

Acetamide, 2-[[2,3-dihydro-4-(1-methylethyl)-9-(methylthio)-1H-cyclopenta[4',5']pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-7-yl]thio]-N-(2-furanylmethyl)- [ACD/Index Name]
N-(2-Furylmethyl)-2-{[4-isopropyl-9-(methylsulfanyl)-2,3-dihydro-1H-cyclopenta[4',5']pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-7-yl]sulfanyl}acetamid [German] [ACD/IUPAC Name]
N-(2-Furylmethyl)-2-{[4-isopropyl-9-(methylsulfanyl)-2,3-dihydro-1H-cyclopenta[4',5']pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-7-yl]sulfanyl}acetamide [ACD/IUPAC Name]
N-(2-Furylméthyl)-2-{[4-isopropyl-9-(méthylsulfanyl)-2,3-dihydro-1H-cyclopenta[4',5']pyrido[3',2':4,5]thiéno[3,2-d]pyrimidin-7-yl]sulfanyl}acétamide [French] [ACD/IUPAC Name]
844834-70-4 [RN]
N-(furan-2-ylmethyl)-2-((4-isopropyl-9-(methylthio)-2,3-dihydro-1H-cyclopenta[4',5']pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-7-yl)thio)acetamide
N-(furan-2-ylmethyl)-2-{[9-(methylsulfanyl)-4-(propan-2-yl)-2,3-dihydro-1H-cyclopenta[4',5']pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-7-yl]sulfanyl}acetamide
N-Furan-2-ylmethyl-2-(4-isopropyl-9-methylsulfanyl-2,3-dihydro-1H-6-thia-5,8,10-triaza-cyclopenta[c]flu oren-7-ylsulfanyl)-acetamide

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

MLS000558124 [DBID]
SMR000148840 [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: 1.714
    Molar Refractivity: 134.6±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 5.00
    ACD/LogD (pH 5.5): 4.61
    ACD/BCF (pH 5.5): 1859.89
    ACD/KOC (pH 5.5): 7618.09
    ACD/LogD (pH 7.4): 4.61
    ACD/BCF (pH 7.4): 1860.62
    ACD/KOC (pH 7.4): 7621.10
    Polar Surface Area: 160 Å2
    Polarizability: 53.4±0.5 10-24cm3
    Surface Tension: 76.5±5.0 dyne/cm
    Molar Volume: 342.9±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) =  5.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  677.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  295.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.54E-016  (Modified Grain method)
    Subcooled liquid VP: 6.72E-013 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):  0.000899
       log Kow used: 5.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.10496 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.45E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.639E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.73  (KowWin est)
  Log Kaw used:  -15.227  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.957
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7364
   Biowin2 (Non-Linear Model)     :   0.2518
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6352  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1296  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7184
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0420
 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):  8.96E-011 Pa (6.72E-013 mm Hg)
  Log Koa (Koawin est  ): 20.957
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.35E+004 
       Octanol/air (Koa) model:  2.22E+008 
   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 = 143.5790 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.894 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  9.751E+006
      Log Koc:  6.989 

 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 = 3.708 (BCF = 5111)
       log Kow used: 5.73 (estimated)

 Volatilization from Water:
    Henry LC:  1.45E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.889E+013  hours   (3.704E+012 days)
    Half-Life from Model Lake : 9.697E+014  hours   (4.041E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              90.58  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.82  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       4.77e-005       1.79         1000       
   Water     1.57            4.32e+003    1000       
   Soil      65.5            8.64e+003    1000       
   Sediment  32.9            3.89e+004    0          
     Persistence Time: 1.2e+004 hr

    Click to predict properties on the Chemicalize site


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