ChemSpider 2D Image | 1-[(Benzyloxy)methyl]-5-ethyl-6-(2-pyridinylsulfanyl)-2,4(1H,3H)-pyrimidinedione | C19H19N3O3S

1-[(Benzyloxy)methyl]-5-ethyl-6-(2-pyridinylsulfanyl)-2,4(1H,3H)-pyrimidinedione

  • Molecular FormulaC19H19N3O3S
  • Average mass369.438 Da
  • Monoisotopic mass369.114716 Da
  • ChemSpider ID330748

More details:






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

1-[(Benzyloxy)methyl]-5-ethyl-6-(2-pyridinylsulfanyl)-2,4(1H,3H)-pyrimidindion [German] [ACD/IUPAC Name]
1-[(Benzyloxy)methyl]-5-ethyl-6-(2-pyridinylsulfanyl)-2,4(1H,3H)-pyrimidinedione [ACD/IUPAC Name]
1-[(Benzyloxy)méthyl]-5-éthyl-6-(2-pyridinylsulfanyl)-2,4(1H,3H)-pyrimidinedione [French] [ACD/IUPAC Name]
2,4(1H,3H)-Pyrimidinedione, 5-ethyl-1-[(phenylmethoxy)methyl]-6-(2-pyridinylthio)- [ACD/Index Name]
[(3-FLUOROPHENYL)IMINO]DIETHANE-2,1-DIYL BIS(4-METHYLBENZENESULFONATE)
153562-59-5 [RN]
1-Benzyloxymethyl-5-ethyl-6-(2-pyridylthio)uracil
2,4(1H,3H)-Pyrimidinedione, 5-ethyl-1-((phenylmethoxy)methyl)-6-(2-pyridinylthio)-
E-BPTU
E-BPYU

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

AIDS043389 [DBID]
AIDS-043389 [DBID]
NSC 648400 [DBID]
NSC648400 [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: 1.655
Molar Refractivity: 101.2±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.04
ACD/LogD (pH 5.5): 2.46
ACD/BCF (pH 5.5): 43.86
ACD/KOC (pH 5.5): 520.52
ACD/LogD (pH 7.4): 2.43
ACD/BCF (pH 7.4): 40.59
ACD/KOC (pH 7.4): 481.70
Polar Surface Area: 97 Å2
Polarizability: 40.1±0.5 10-24cm3
Surface Tension: 64.4±5.0 dyne/cm
Molar Volume: 276.0±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) =  3.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  629.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  273.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.29E-014  (Modified Grain method)
    Subcooled liquid VP: 1.24E-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):  2.915
       log Kow used: 3.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22.701 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.27E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.819E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.76  (KowWin est)
  Log Kaw used:  -10.285  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.045
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1978
   Biowin2 (Non-Linear Model)     :   0.0040
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1819  (months      )
   Biowin4 (Primary Survey Model) :   3.2911  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3015
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5443
 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):  1.65E-009 Pa (1.24E-011 mm Hg)
  Log Koa (Koawin est  ): 14.045
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.81E+003 
       Octanol/air (Koa) model:  27.2 
   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 =  62.4885 E-12 cm3/molecule-sec
      Half-Life =     0.171 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.054 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   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    :  6806
      Log Koc:  3.833 

 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 = 2.194 (BCF = 156.2)
       log Kow used: 3.76 (estimated)

 Volatilization from Water:
    Henry LC:  1.27E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.861E+008  hours   (3.692E+007 days)
    Half-Life from Model Lake : 9.667E+009  hours   (4.028E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              20.42  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    20.18  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       0.0663          3.13         1000       
   Water     12.7            1.44e+003    1000       
   Soil      85.2            2.88e+003    1000       
   Sediment  2.1             1.3e+004     0          
     Persistence Time: 1.83e+003 hr




                    

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