ChemSpider 2D Image | 2-[(6,8-Dimethyl-5,7-dioxo-2-propyl-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-4-yl)sulfanyl]-N-(tetrahydro-2-furanylmethyl)acetamide | C18H25N5O4S

2-[(6,8-Dimethyl-5,7-dioxo-2-propyl-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-4-yl)sulfanyl]-N-(tetrahydro-2-furanylmethyl)acetamide

  • Molecular FormulaC18H25N5O4S
  • Average mass407.487 Da
  • Monoisotopic mass407.162720 Da
  • ChemSpider ID18369500

More details:

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

2-[(6,8-Dimethyl-5,7-dioxo-2-propyl-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-4-yl)sulfanyl]-N-(tetrahydro-2-furanylmethyl)acetamid [German] [ACD/IUPAC Name]
2-[(6,8-Dimethyl-5,7-dioxo-2-propyl-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-4-yl)sulfanyl]-N-(tetrahydro-2-furanylmethyl)acetamide [ACD/IUPAC Name]
2-[(6,8-Diméthyl-5,7-dioxo-2-propyl-5,6,7,8-tétrahydropyrimido[4,5-d]pyrimidin-4-yl)sulfanyl]-N-(tétrahydro-2-furanylméthyl)acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[(5,6,7,8-tetrahydro-6,8-dimethyl-5,7-dioxo-2-propylpyrimido[4,5-d]pyrimidin-4-yl)thio]-N-[(tetrahydro-2-furanyl)methyl]- [ACD/Index Name]
2-((6,8-dimethyl-5,7-dioxo-2-propyl-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-4-yl)thio)-N-((tetrahydrofuran-2-yl)methyl)acetamide
2-({6,8-dimethyl-5,7-dioxo-2-propyl-5H,6H,7H,8H-[1,3]diazino[4,5-d]pyrimidin-4-yl}sulfanyl)-N-[(oxolan-2-yl)methyl]acetamide
2-(1,3-dimethyl-2,4-dioxo-7-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(oxolan-2-ylmethyl)acetamide
852171-38-1 [RN]

    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: 1.620
    Molar Refractivity: 104.6±0.4 cm3
    #H bond acceptors: 9
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: -0.01
    ACD/LogD (pH 5.5): 0.92
    ACD/BCF (pH 5.5): 2.95
    ACD/KOC (pH 5.5): 75.52
    ACD/LogD (pH 7.4): 0.92
    ACD/BCF (pH 7.4): 2.96
    ACD/KOC (pH 7.4): 75.67
    Polar Surface Area: 130 Å2
    Polarizability: 41.5±0.5 10-24cm3
    Surface Tension: 69.2±5.0 dyne/cm
    Molar Volume: 297.7±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) =  1.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  657.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  286.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.86E-015  (Modified Grain method)
    Subcooled liquid VP: 2.25E-012 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):  336.2
       log Kow used: 1.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3787.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.46E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.561E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.07  (KowWin est)
  Log Kaw used:  -19.224  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.294
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4710
   Biowin2 (Non-Linear Model)     :   0.0503
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1609  (months      )
   Biowin4 (Primary Survey Model) :   3.3870  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2066
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5922
 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):  3E-010 Pa (2.25E-012 mm Hg)
  Log Koa (Koawin est  ): 20.294
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1E+004 
       Octanol/air (Koa) model:  4.83E+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 =  61.0641 E-12 cm3/molecule-sec
      Half-Life =     0.175 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.102 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    :  27.9
      Log Koc:  1.446 

 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 = 0.123 (BCF = 1.328)
       log Kow used: 1.07 (estimated)

 Volatilization from Water:
    Henry LC:  1.46E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.095E+017  hours   (3.373E+016 days)
    Half-Life from Model Lake : 8.831E+018  hours   (3.68E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       1.25e-008       4.2          1000       
   Water     42.3            1.44e+003    1000       
   Soil      57.6            2.88e+003    1000       
   Sediment  0.092           1.3e+004     0          
     Persistence Time: 1.31e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement