ChemSpider 2D Image | Diethyl {[6-amino-5-(2-furoylamino)-4-oxo-1,4-dihydro-2-pyrimidinyl]sulfanyl}malonate | C16H18N4O7S

Diethyl {[6-amino-5-(2-furoylamino)-4-oxo-1,4-dihydro-2-pyrimidinyl]sulfanyl}malonate

  • Molecular FormulaC16H18N4O7S
  • Average mass410.402 Da
  • Monoisotopic mass410.089630 Da
  • ChemSpider ID1608991

More details:

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

{[6-Amino-5-(2-furoylamino)-4-oxo-1,4-dihydro-2-pyrimidinyl]sulfanyl}malonate de diéthyle [French] [ACD/IUPAC Name]
Diethyl {[6-amino-5-(2-furoylamino)-4-oxo-1,4-dihydro-2-pyrimidinyl]sulfanyl}malonate [ACD/IUPAC Name]
Diethyl-{[6-amino-5-(2-furoylamino)-4-oxo-1,4-dihydro-2-pyrimidinyl]sulfanyl}malonat [German] [ACD/IUPAC Name]
Propanedioic acid, 2-[[6-amino-5-[(2-furanylcarbonyl)amino]-1,4-dihydro-4-oxo-2-pyrimidinyl]thio]-, diethyl ester [ACD/Index Name]
diethyl 2-((4-amino-5-(furan-2-carboxamido)-6-oxo-1,6-dihydropyrimidin-2-yl)thio)malonate

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.654
Molar Refractivity: 97.3±0.5 cm3
#H bond acceptors: 11
#H bond donors: 4
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: -0.41
ACD/LogD (pH 5.5): -0.10
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 21.02
ACD/LogD (pH 7.4): -0.33
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 12.34
Polar Surface Area: 188 Å2
Polarizability: 38.6±0.5 10-24cm3
Surface Tension: 61.7±7.0 dyne/cm
Molar Volume: 265.3±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) =  -0.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  673.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  293.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.91E-016  (Modified Grain method)
    Subcooled liquid VP: 8.66E-013 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):  724.6
       log Kow used: -0.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.87E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.640E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.88  (KowWin est)
  Log Kaw used:  -18.117  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.237
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2645
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5429  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9623  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4122
   Biowin6 (MITI Non-Linear Model):   0.0648
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2299
 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-010 Pa (8.66E-013 mm Hg)
  Log Koa (Koawin est  ): 17.237
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.6E+004 
       Octanol/air (Koa) model:  4.24E+004 
   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 = 141.2130 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.909 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Reaction With Nitrate Radicals May Be Important!
   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    :  2606
      Log Koc:  3.416 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.742E-002  L/mol-sec
  Kb Half-Life at pH 8:      91.760  days   
  Kb Half-Life at pH 7:       2.512  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.88 (estimated)

 Volatilization from Water:
    Henry LC:  1.87E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.343E+016  hours   (2.643E+015 days)
    Half-Life from Model Lake : 6.919E+017  hours   (2.883E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       5.85e-007       1.8          1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 974 hr

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