ChemSpider 2D Image | 7-Butyl-5-[(2-methoxyethyl)sulfanyl]-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4(1H,3H)-dione | C15H22N4O3S

7-Butyl-5-[(2-methoxyethyl)sulfanyl]-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4(1H,3H)-dione

  • Molecular FormulaC15H22N4O3S
  • Average mass338.425 Da
  • Monoisotopic mass338.141266 Da
  • ChemSpider ID5535821

More details:

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

7-Butyl-5-[(2-methoxyethyl)sulfanyl]-1,3-dimethylpyrimido[4,5-d]pyrimidin-2,4(1H,3H)-dion [German] [ACD/IUPAC Name]
7-Butyl-5-[(2-methoxyethyl)sulfanyl]-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4(1H,3H)-dione [ACD/IUPAC Name]
7-Butyl-5-[(2-méthoxyéthyl)sulfanyl]-1,3-diméthylpyrimido[4,5-d]pyrimidine-2,4(1H,3H)-dione [French] [ACD/IUPAC Name]
Pyrimido[4,5-d]pyrimidine-2,4(1H,3H)-dione, 7-butyl-5-[(2-methoxyethyl)thio]-1,3-dimethyl- [ACD/Index Name]
7-butyl-5-((2-methoxyethyl)thio)-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4(1H,3H)-dione

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

ZINC04341233 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 477.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.1±3.0 kJ/mol
Flash Point: 242.5±31.5 °C
Index of Refraction: 1.592
Molar Refractivity: 89.0±0.4 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.78
ACD/LogD (pH 5.5): 2.37
ACD/BCF (pH 5.5): 37.06
ACD/KOC (pH 5.5): 461.49
ACD/LogD (pH 7.4): 2.37
ACD/BCF (pH 7.4): 37.21
ACD/KOC (pH 7.4): 463.36
Polar Surface Area: 101 Å2
Polarizability: 35.3±0.5 10-24cm3
Surface Tension: 61.5±5.0 dyne/cm
Molar Volume: 263.0±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) =  2.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  519.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.78E-011  (Modified Grain method)
    Subcooled liquid VP: 8.64E-009 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):  80.14
       log Kow used: 2.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  185.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.93E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.767E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.29  (KowWin est)
  Log Kaw used:  -11.615  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.905
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4022
   Biowin2 (Non-Linear Model)     :   0.0570
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6661  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5503  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1496
   Biowin6 (MITI Non-Linear Model):   0.0034
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0750
 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):  1.15E-006 Pa (8.64E-009 mm Hg)
  Log Koa (Koawin est  ): 13.905
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.6 
       Octanol/air (Koa) model:  19.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  60.7177 E-12 cm3/molecule-sec
      Half-Life =     0.176 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.114 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  12.56
      Log Koc:  1.099 

 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 = 1.065 (BCF = 11.62)
       log Kow used: 2.29 (estimated)

 Volatilization from Water:
    Henry LC:  5.93E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.816E+010  hours   (7.568E+008 days)
    Half-Life from Model Lake : 1.981E+011  hours   (8.256E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.62  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.52  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       7.82e-005       4.23         1000       
   Water     18.4            900          1000       
   Soil      81.4            1.8e+003     1000       
   Sediment  0.106           8.1e+003     0          
     Persistence Time: 1.56e+003 hr

Click to predict properties on the Chemicalize site


Advertisement