Found 1 result

Search term: OQQVSZBMACTIHK (Found by InChIKey (skeleton match))

ChemSpider 2D Image | N-[(6-Ethyl-5-methyl-4-oxo-1,4-dihydro-2-pyrimidinyl)carbamoyl]-2-thiophenesulfonamide | C12H14N4O4S2

N-[(6-Ethyl-5-methyl-4-oxo-1,4-dihydro-2-pyrimidinyl)carbamoyl]-2-thiophenesulfonamide

  • Molecular FormulaC12H14N4O4S2
  • Average mass342.394 Da
  • Monoisotopic mass342.045654 Da
  • ChemSpider ID2034542

More details:






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

2-Thiophenesulfonamide, N-[[(6-ethyl-1,4-dihydro-5-methyl-4-oxo-2-pyrimidinyl)amino]carbonyl]- [ACD/Index Name]
N-[(6-Ethyl-5-methyl-4-oxo-1,4-dihydro-2-pyrimidinyl)carbamoyl]-2-thiophenesulfonamide [ACD/IUPAC Name]
N-[(6-Éthyl-5-méthyl-4-oxo-1,4-dihydro-2-pyrimidinyl)carbamoyl]-2-thiophènesulfonamide [French] [ACD/IUPAC Name]
N-[(6-Ethyl-5-methyl-4-oxo-1,4-dihydro-2-pyrimidinyl)carbamoyl]-2-thiophensulfonamid [German] [ACD/IUPAC Name]
1-(4-ETHYL-6-HYDROXY-5-METHYLPYRIMIDIN-2-YL)-3-THIOPHEN-2-YLSULFONYLUREA
1-(6-ethyl-5-methyl-4-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylsulfonylurea
162272-63-1 [RN]
4-ethyl-6-hydroxy-5-methyl-2-((((thien-2-ylsulfonyl)amino)carbonyl)amino)pyrimidine
4-ethyl-6-hydroxy-5-methyl-2-((((thien-2-ylsulfonyl)amino)carbonyl)amino)pyrimidine (en)
AC1MBNFY
More...

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

ZINC03848731 [DBID]
ZINC05609616 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.707
    Molar Refractivity: 83.9±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.94
    ACD/LogD (pH 5.5): -0.74
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.41
    ACD/LogD (pH 7.4): -0.95
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 153 Å2
    Polarizability: 33.2±0.5 10-24cm3
    Surface Tension: 66.2±7.0 dyne/cm
    Molar Volume: 215.3±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) =  0.11
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  642.27  (Adapted Stein & Brown method)
        Melting Pt (deg C):  279.06  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  8.95E-015  (Modified Grain method)
        Subcooled liquid VP: 5.73E-012 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):  272.8
           log Kow used: 0.11 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  5206.5 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Thiophenes
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.40E-018  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.478E-017 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  0.11  (KowWin est)
      Log Kaw used:  -16.242  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  16.352
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.5845
       Biowin2 (Non-Linear Model)     :   0.1355
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.4425  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.3538  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.2316
       Biowin6 (MITI Non-Linear Model):   0.0015
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.4166
     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):  7.64E-010 Pa (5.73E-012 mm Hg)
      Log Koa (Koawin est  ): 16.352
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  3.93E+003 
           Octanol/air (Koa) model:  5.52E+003 
       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 =  91.3748 E-12 cm3/molecule-sec
          Half-Life =     0.117 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.405 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
          Half-Life =     0.155 Days (at 7E11 mol/cm3)
          Half-Life =      3.720 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    :  8347
          Log Koc:  3.922 
    
     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 = 0.500 (BCF = 3.162)
           log Kow used: 0.11 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.4E-018 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 7.738E+014  hours   (3.224E+013 days)
        Half-Life from Model Lake : 8.442E+015  hours   (3.517E+014 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.85  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.76  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       5.99e-006       1.6          1000       
       Water     45.6            900          1000       
       Soil      54.3            1.8e+003     1000       
       Sediment  0.0886          8.1e+003     0          
         Persistence Time: 984 hr
    
    
    
    
                        

    Click to predict properties on the Chemicalize site






    Advertisement