ChemSpider 2D Image | N-(6-Amino-1-methyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)-N-methyl-4-sulfamoylbenzamide | C13H15N5O5S

N-(6-Amino-1-methyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)-N-methyl-4-sulfamoylbenzamide

  • Molecular FormulaC13H15N5O5S
  • Average mass353.354 Da
  • Monoisotopic mass353.079376 Da
  • ChemSpider ID2632127

More details:

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

Benzamide, 4-(aminosulfonyl)-N-(6-amino-1,2,3,4-tetrahydro-1-methyl-2,4-dioxo-5-pyrimidinyl)-N-methyl- [ACD/Index Name]
N-(6-Amino-1-methyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)-N-methyl-4-sulfamoylbenzamid [German] [ACD/IUPAC Name]
N-(6-Amino-1-methyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)-N-methyl-4-sulfamoylbenzamide [ACD/IUPAC Name]
N-(6-Amino-1-méthyl-2,4-dioxo-1,2,3,4-tétrahydro-5-pyrimidinyl)-N-méthyl-4-sulfamoylbenzamide [French] [ACD/IUPAC Name]
149981-39-5 [RN]
6-Amino-5-(4-sulfonamidobenzoyl)-N-(methylamino)-1-methyluracil
Benzamide,4-(aminosulfonyl)-N-(6-amino-1,2,3,4-tetrahydro-1-methyl-2,4-dioxo-5-pyrimidinyl)-N-methyl-
N-(6-Amino-1-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-methyl-4-sulfamoylbenzamide
N-(6-AMINO-1-METHYL-2,4-DIOXO-3H-PYRIMIDIN-5-YL)-N-METHYL-4-SULFAMOYLBENZAMIDE
N-(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)-N-methyl-4-sulfamoylbenzamide

    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: 1.705
    Molar Refractivity: 84.4±0.4 cm3
    #H bond acceptors: 10
    #H bond donors: 5
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 2
    ACD/LogP: -2.97
    ACD/LogD (pH 5.5): -1.80
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.47
    ACD/LogD (pH 7.4): -1.83
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.34
    Polar Surface Area: 164 Å2
    Polarizability: 33.5±0.5 10-24cm3
    Surface Tension: 89.8±5.0 dyne/cm
    Molar Volume: 217.2±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) =  -2.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  682.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  297.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.43E-016  (Modified Grain method)
    Subcooled liquid VP: 4.89E-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):  3.191e+004
       log Kow used: -2.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.6927e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.13E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.455E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.39  (KowWin est)
  Log Kaw used:  -18.601  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.211
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9433
   Biowin2 (Non-Linear Model)     :   0.8572
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3885  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5866  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1455
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0954
 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):  6.52E-011 Pa (4.89E-013 mm Hg)
  Log Koa (Koawin est  ): 16.211
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.6E+004 
       Octanol/air (Koa) model:  3.99E+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 =  47.8112 E-12 cm3/molecule-sec
      Half-Life =     0.224 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.685 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   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    :  92.09
      Log Koc:  1.964 

 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: -2.39 (estimated)

 Volatilization from Water:
    Henry LC:  6.13E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.795E+017  hours   (7.481E+015 days)
    Half-Life from Model Lake : 1.959E+018  hours   (8.161E+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       3.5e-007        5.19         1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr

    Click to predict properties on the Chemicalize site


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