ChemSpider 2D Image | 7-hexyl-5-mercapto-3-methyl-1-propylpyrimido[4,5-d]pyrimidine-2,4(1H,3H)-dione | C16H24N4O2S

7-hexyl-5-mercapto-3-methyl-1-propylpyrimido[4,5-d]pyrimidine-2,4(1H,3H)-dione

  • Molecular FormulaC16H24N4O2S
  • Average mass336.452 Da
  • Monoisotopic mass336.161987 Da
  • ChemSpider ID1829003

More details:






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

7-Hexyl-3-methyl-1-propyl-5-thioxo-5,8-dihydropyrimido[4,5-d]pyrimidin-2,4(1H,3H)-dion [German] [ACD/IUPAC Name]
7-Hexyl-3-methyl-1-propyl-5-thioxo-5,8-dihydropyrimido[4,5-d]pyrimidine-2,4(1H,3H)-dione [ACD/IUPAC Name]
7-Hexyl-3-méthyl-1-propyl-5-thioxo-5,8-dihydropyrimido[4,5-d]pyrimidine-2,4(1H,3H)-dione [French] [ACD/IUPAC Name]
7-hexyl-5-mercapto-3-methyl-1-propylpyrimido[4,5-d]pyrimidine-2,4(1H,3H)-dione
Pyrimido[4,5-d]pyrimidine-2,4(1H,3H)-dione, 7-hexyl-5,8-dihydro-3-methyl-1-propyl-5-thioxo- [ACD/Index Name]
7-hexyl-3-methyl-1-propyl-5-sulfanyl-1H,2H,3H,4H-pyrimido[4,5-d][1,3]diazine-2,4-dione
851169-18-1 [RN]
MFCD06654969 [MDL number]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 429.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.5±3.0 kJ/mol
Flash Point: 213.8±31.5 °C
Index of Refraction: 1.626
Molar Refractivity: 93.7±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.67
ACD/LogD (pH 5.5): 2.67
ACD/BCF (pH 5.5): 62.70
ACD/KOC (pH 5.5): 673.13
ACD/LogD (pH 7.4): 2.67
ACD/BCF (pH 7.4): 62.70
ACD/KOC (pH 7.4): 673.13
Polar Surface Area: 97 Å2
Polarizability: 37.1±0.5 10-24cm3
Surface Tension: 45.5±7.0 dyne/cm
Molar Volume: 264.8±7.0 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) =  2.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  636.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  276.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.36E-014  (Modified Grain method)
    Subcooled liquid VP: 8.05E-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):  28.88
       log Kow used: 2.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.15958 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.085E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6958
   Biowin2 (Non-Linear Model)     :   0.5187
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7540  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6314  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0583
   Biowin6 (MITI Non-Linear Model):   0.0159
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4616
 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):  1.07E-009 Pa (8.05E-012 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.8E+003 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  92.4122 E-12 cm3/molecule-sec
      Half-Life =     0.116 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.389 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   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    :  888.2
      Log Koc:  2.949 

 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 = 1.476 (BCF = 29.89)
       log Kow used: 2.83 (estimated)

 Volatilization from Water:
    Henry LC:  2.08E-016 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 5.151E+012  hours   (2.146E+011 days)
    Half-Life from Model Lake :  5.62E+013  hours   (2.342E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               4.48  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.37  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       0.000795        2.73         1000       
   Water     17.3            360          1000       
   Soil      82.5            720          1000       
   Sediment  0.212           3.24e+003    0          
     Persistence Time: 767 hr




                    

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