ChemSpider 2D Image | Ethyl 4-[({[2-(2-furyl)-6,8-dimethyl-5,7-dioxo-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-4-yl]sulfanyl}acetyl)amino]benzoate | C23H21N5O6S

Ethyl 4-[({[2-(2-furyl)-6,8-dimethyl-5,7-dioxo-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-4-yl]sulfanyl}acetyl)amino]benzoate

  • Molecular FormulaC23H21N5O6S
  • Average mass495.508 Da
  • Monoisotopic mass495.121246 Da
  • ChemSpider ID18369765

More details:

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

4-[(2-{[2-(2-Furyl)-6,8-diméthyl-5,7-dioxo-5,6,7,8-tétrahydropyrimido[4,5-d]pyrimidin-4-yl]sulfanyl}acétyl)amino]benzoate d'éthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[2-[[2-(2-furanyl)-5,6,7,8-tetrahydro-6,8-dimethyl-5,7-dioxopyrimido[4,5-d]pyrimidin-4-yl]thio]acetyl]amino]-, ethyl ester [ACD/Index Name]
Ethyl 4-[({[2-(2-furyl)-6,8-dimethyl-5,7-dioxo-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-4-yl]sulfanyl}acetyl)amino]benzoate [ACD/IUPAC Name]
Ethyl-4-[({[2-(2-furyl)-6,8-dimethyl-5,7-dioxo-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-4-yl]sulfanyl}acetyl)amino]benzoat [German] [ACD/IUPAC Name]
847191-09-7 [RN]
ethyl 4-(2-((2-(furan-2-yl)-6,8-dimethyl-5,7-dioxo-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-4-yl)thio)acetamido)benzoate
ethyl 4-(2-{[2-(furan-2-yl)-6,8-dimethyl-5,7-dioxo-5H,6H,7H,8H-[1,3]diazino[4,5-d]pyrimidin-4-yl]sulfanyl}acetamido)benzoate
ethyl 4-[[2-[7-(furan-2-yl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetyl]amino]benzoate

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

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.682
    Molar Refractivity: 125.5±0.4 cm3
    #H bond acceptors: 11
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 2.59
    ACD/LogD (pH 5.5): 2.74
    ACD/BCF (pH 5.5): 71.07
    ACD/KOC (pH 5.5): 736.28
    ACD/LogD (pH 7.4): 2.74
    ACD/BCF (pH 7.4): 71.07
    ACD/KOC (pH 7.4): 736.28
    Polar Surface Area: 160 Å2
    Polarizability: 49.8±0.5 10-24cm3
    Surface Tension: 81.8±5.0 dyne/cm
    Molar Volume: 331.2±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) =  2.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  769.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  338.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.24E-019  (Modified Grain method)
    Subcooled liquid VP: 2.27E-015 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):  4.022
       log Kow used: 2.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.652 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.12E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.012E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.67  (KowWin est)
  Log Kaw used:  -20.479  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.149
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8960
   Biowin2 (Non-Linear Model)     :   0.9395
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1902  (months      )
   Biowin4 (Primary Survey Model) :   3.5672  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1341
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4147
 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):  3.03E-013 Pa (2.27E-015 mm Hg)
  Log Koa (Koawin est  ): 23.149
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.91E+006 
       Octanol/air (Koa) model:  3.46E+010 
   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 =  98.5665 E-12 cm3/molecule-sec
      Half-Life =     0.109 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.302 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    :  2093
      Log Koc:  3.321 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.355 (BCF = 22.65)
       log Kow used: 2.67 (estimated)

 Volatilization from Water:
    Henry LC:  8.12E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.605E+019  hours   (6.688E+017 days)
    Half-Life from Model Lake : 1.751E+020  hours   (7.296E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               3.68  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.58  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       5.09e-007       2.6          1000       
   Water     12.9            1.44e+003    1000       
   Soil      86.9            2.88e+003    1000       
   Sediment  0.155           1.3e+004     0          
     Persistence Time: 2.5e+003 hr

    Click to predict properties on the Chemicalize site


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