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

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

  • Molecular FormulaC16H24N4O2S
  • Average mass336.452 Da
  • Monoisotopic mass336.161987 Da
  • ChemSpider ID1829005

More details:






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

1-isobutyl-5-mercapto-3-methyl-7-neopentylpyrimido[4,5-d]pyrimidine-2,4(1H,3H)-dione
7-(2,2-Dimethylpropyl)-1-isobutyl-3-methyl-5-thioxo-5,8-dihydropyrimido[4,5-d]pyrimidin-2,4(1H,3H)-dion [German] [ACD/IUPAC Name]
7-(2,2-Dimethylpropyl)-1-isobutyl-3-methyl-5-thioxo-5,8-dihydropyrimido[4,5-d]pyrimidine-2,4(1H,3H)-dione [ACD/IUPAC Name]
7-(2,2-Diméthylpropyl)-1-isobutyl-3-méthyl-5-thioxo-5,8-dihydropyrimido[4,5-d]pyrimidine-2,4(1H,3H)-dione [French] [ACD/IUPAC Name]
Pyrimido[4,5-d]pyrimidine-2,4(1H,3H)-dione, 7-(2,2-dimethylpropyl)-5,8-dihydro-3-methyl-1-(2-methylpropyl)-5-thioxo- [ACD/Index Name]
1-isobutyl-3-methyl-7-neopentyl-5-thioxo-8H-pyrimido[4,5-d]pyrimidine-2,4-quinone
7-(2,2-dimethylpropyl)-3-methyl-1-(2-methylpropyl)-5-sulfanyl-1H,2H,3H,4H-[1,3]diazino[4,5-d]pyrimidine-2,4-dione
851169-31-8 [RN]
MFCD06654970 [MDL number]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 415.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.9±3.0 kJ/mol
Flash Point: 205.1±31.5 °C
Index of Refraction: 1.617
Molar Refractivity: 93.7±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.12
ACD/LogD (pH 5.5): 1.97
ACD/BCF (pH 5.5): 18.42
ACD/KOC (pH 5.5): 280.08
ACD/LogD (pH 7.4): 1.97
ACD/BCF (pH 7.4): 18.42
ACD/KOC (pH 7.4): 280.08
Polar Surface Area: 97 Å2
Polarizability: 37.1±0.5 10-24cm3
Surface Tension: 41.8±7.0 dyne/cm
Molar Volume: 267.6±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) =  2.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  618.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  267.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.36E-014  (Modified Grain method)
    Subcooled liquid VP: 2.48E-011 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):  41.52
       log Kow used: 2.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.65824 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]:  5.715E-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)         :   0.4034
   Biowin2 (Non-Linear Model)     :   0.0295
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2435  (months      )
   Biowin4 (Primary Survey Model) :   3.2089  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1706
   Biowin6 (MITI Non-Linear Model):   0.0027
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0894
 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):  3.31E-009 Pa (2.48E-011 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  907 
       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 =  88.7634 E-12 cm3/molecule-sec
      Half-Life =     0.120 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.446 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    :  482.9
      Log Koc:  2.684 

 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 = 1.333 (BCF = 21.55)
       log Kow used: 2.64 (estimated)

 Volatilization from Water:
    Henry LC:  5.72E-016 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 1.879E+012  hours   (7.83E+010 days)
    Half-Life from Model Lake :  2.05E+013  hours   (8.541E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               3.56  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.46  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       0.00021         2.84         1000       
   Water     13.2            1.44e+003    1000       
   Soil      86.7            2.88e+003    1000       
   Sediment  0.149           1.3e+004     0          
     Persistence Time: 2.47e+003 hr




                    

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