ChemSpider 2D Image | 2-[(2-Hexyl-6-methyl-5,7-dioxo-8-propyl-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-4-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide | C22H30N6O4S

2-[(2-Hexyl-6-methyl-5,7-dioxo-8-propyl-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-4-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide

  • Molecular FormulaC22H30N6O4S
  • Average mass474.576 Da
  • Monoisotopic mass474.204926 Da
  • ChemSpider ID1881496

More details:






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

2-[(2-Hexyl-6-methyl-5,7-dioxo-8-propyl-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-4-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamid [German] [ACD/IUPAC Name]
2-[(2-Hexyl-6-methyl-5,7-dioxo-8-propyl-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-4-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide [ACD/IUPAC Name]
2-[(2-Hexyl-6-méthyl-5,7-dioxo-8-propyl-5,6,7,8-tétrahydropyrimido[4,5-d]pyrimidin-4-yl)sulfanyl]-N-(5-méthyl-1,2-oxazol-3-yl)acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[(2-hexyl-5,6,7,8-tetrahydro-6-methyl-5,7-dioxo-8-propylpyrimido[4,5-d]pyrimidin-4-yl)thio]-N-(5-methyl-3-isoxazolyl)- [ACD/Index Name]

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

ZINC03406660 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.609
Molar Refractivity: 124.5±0.4 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 3.09
ACD/LogD (pH 5.5): 4.14
ACD/BCF (pH 5.5): 821.20
ACD/KOC (pH 5.5): 4241.81
ACD/LogD (pH 7.4): 4.14
ACD/BCF (pH 7.4): 822.31
ACD/KOC (pH 7.4): 4247.55
Polar Surface Area: 147 Å2
Polarizability: 49.4±0.5 10-24cm3
Surface Tension: 68.1±5.0 dyne/cm
Molar Volume: 359.5±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) =  3.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  719.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  315.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.67E-017  (Modified Grain method)
    Subcooled liquid VP: 4.9E-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):  0.9348
       log Kow used: 3.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.17478 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.15E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.784E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.57  (KowWin est)
  Log Kaw used:  -18.328  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.898
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9495
   Biowin2 (Non-Linear Model)     :   0.8764
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2448  (months      )
   Biowin4 (Primary Survey Model) :   3.5005  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2320
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6953
 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):  6.53E-012 Pa (4.9E-014 mm Hg)
  Log Koa (Koawin est  ): 21.898
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.59E+005 
       Octanol/air (Koa) model:  1.94E+009 
   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 = 192.5567 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.667 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    :  1.34E+004
      Log Koc:  4.127 

 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 = 2.047 (BCF = 111.4)
       log Kow used: 3.57 (estimated)

 Volatilization from Water:
    Henry LC:  1.15E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.109E+017  hours   (4.621E+015 days)
    Half-Life from Model Lake :  1.21E+018  hours   (5.041E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              14.72  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.53  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       2.5e-006        1.33         1000       
   Water     9.08            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.932           1.3e+004     0          
     Persistence Time: 2.84e+003 hr




                    

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