ChemSpider 2D Image | 2-[(4,6-Dioxo-5-phenyl-1,4,5,6-tetrahydro-2-pyrimidinyl)sulfanyl]-N-(2-nitrophenyl)acetamide | C18H14N4O5S

2-[(4,6-Dioxo-5-phenyl-1,4,5,6-tetrahydro-2-pyrimidinyl)sulfanyl]-N-(2-nitrophenyl)acetamide

  • Molecular FormulaC18H14N4O5S
  • Average mass398.393 Da
  • Monoisotopic mass398.068481 Da
  • ChemSpider ID2385287

More details:

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

2-[(4,6-Dioxo-5-phenyl-1,4,5,6-tetrahydro-2-pyrimidinyl)sulfanyl]-N-(2-nitrophenyl)acetamid [German] [ACD/IUPAC Name]
2-[(4,6-Dioxo-5-phenyl-1,4,5,6-tetrahydro-2-pyrimidinyl)sulfanyl]-N-(2-nitrophenyl)acetamide [ACD/IUPAC Name]
2-[(4,6-Dioxo-5-phényl-1,4,5,6-tétrahydro-2-pyrimidinyl)sulfanyl]-N-(2-nitrophényl)acétamide [French] [ACD/IUPAC Name]
Acetamide, N-(2-nitrophenyl)-2-[(1,4,5,6-tetrahydro-4,6-dioxo-5-phenyl-2-pyrimidinyl)thio]- [ACD/Index Name]
2-(4,6-dioxo-5-phenyl(3,5-dihydropyrimidin-2-ylthio))-N-(2-nitrophenyl)acetamide

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

A1455/0064208 [DBID]
BAS 01521708 [DBID]
ZINC04474861 [DBID]
ZINC04474862 [DBID]

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: 1.714
Molar Refractivity: 103.0±0.5 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.14
ACD/LogD (pH 5.5): 1.76
ACD/BCF (pH 5.5): 12.83
ACD/KOC (pH 5.5): 215.39
ACD/LogD (pH 7.4): 1.47
ACD/BCF (pH 7.4): 6.51
ACD/KOC (pH 7.4): 109.24
Polar Surface Area: 159 Å2
Polarizability: 40.8±0.5 10-24cm3
Surface Tension: 68.8±7.0 dyne/cm
Molar Volume: 262.5±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) =  2.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  775.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  341.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.93E-019  (Modified Grain method)
    Subcooled liquid VP: 1.55E-015 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):  15.92
       log Kow used: 2.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  795.66 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.83E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.294E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.23  (KowWin est)
  Log Kaw used:  -18.495  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.725
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8559
   Biowin2 (Non-Linear Model)     :   0.9310
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9879  (months      )
   Biowin4 (Primary Survey Model) :   3.5118  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2938
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2098
 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):  2.07E-013 Pa (1.55E-015 mm Hg)
  Log Koa (Koawin est  ): 20.725
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.45E+007 
       Octanol/air (Koa) model:  1.3E+008 
   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 =  19.9329 E-12 cm3/molecule-sec
      Half-Life =     0.537 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.439 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  4.178E+004
      Log Koc:  4.621 

 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 = 1.017 (BCF = 10.4)
       log Kow used: 2.23 (estimated)

 Volatilization from Water:
    Henry LC:  7.83E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.492E+017  hours   (6.219E+015 days)
    Half-Life from Model Lake : 1.628E+018  hours   (6.784E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               2.52  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.42  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       8.61e-005       12.9         1000       
   Water     18.6            1.44e+003    1000       
   Soil      81.3            2.88e+003    1000       
   Sediment  0.101           1.3e+004     0          
     Persistence Time: 2.12e+003 hr

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