ChemSpider 2D Image | N-(1,3-Benzodioxol-5-ylmethyl)-6-methyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinesulfonamide | C13H13N3O6S

N-(1,3-Benzodioxol-5-ylmethyl)-6-methyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinesulfonamide

  • Molecular FormulaC13H13N3O6S
  • Average mass339.324 Da
  • Monoisotopic mass339.052490 Da
  • ChemSpider ID616502

More details:

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

5-Pyrimidinesulfonamide, N-(1,3-benzodioxol-5-ylmethyl)-1,2,3,4-tetrahydro-6-methyl-2,4-dioxo- [ACD/Index Name]
N-(1,3-Benzodioxol-5-ylmethyl)-6-methyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinesulfonamide [ACD/IUPAC Name]
N-(1,3-Benzodioxol-5-ylméthyl)-6-méthyl-2,4-dioxo-1,2,3,4-tétrahydro-5-pyrimidinesulfonamide [French] [ACD/IUPAC Name]
N-(1,3-Benzodioxol-5-ylmethyl)-6-methyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinsulfonamid [German] [ACD/IUPAC Name]
5-{[(2H-benzo[3,4-d]1,3-dioxolen-5-ylmethyl)amino]sulfonyl}-6-methyl-1,3-dihydropyrimidine-2,4-dione
6-Methyl-2,4-dioxo-1,2,3,4-tetrahydro-pyrimidine-5-sulfonic acid (benzo[1,3]dioxol-5-ylmethyl)-amide
N-(1,3-benzodioxol-5-ylmethyl)-2-hydroxy-4-methyl-6-oxo-1,6-dihydropyrimidine-5-sulfonamide
N-(1,3-benzodioxol-5-ylmethyl)-6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-sulfonamide

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

A2889/0121709 [DBID]
ZINC00094079 [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: 1.672
Molar Refractivity: 78.0±0.4 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.72
ACD/LogD (pH 5.5): 0.69
ACD/BCF (pH 5.5): 1.94
ACD/KOC (pH 5.5): 55.41
ACD/LogD (pH 7.4): 0.12
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 14.97
Polar Surface Area: 131 Å2
Polarizability: 30.9±0.5 10-24cm3
Surface Tension: 76.9±5.0 dyne/cm
Molar Volume: 208.4±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) =  0.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  618.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  267.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.22E-014  (Modified Grain method)
    Subcooled liquid VP: 2.43E-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):  102.4
       log Kow used: 0.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.2437e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Imides
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.31E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.276E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.93  (KowWin est)
  Log Kaw used:  -13.754  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.684
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1087
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4320  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3387  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2063
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0726
 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):  3.24E-009 Pa (2.43E-011 mm Hg)
  Log Koa (Koawin est  ): 14.684
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  926 
       Octanol/air (Koa) model:  119 
   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 = 307.6978 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.028 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    10.777499 E-17 cm3/molecule-sec
      Half-Life =     0.106 Days (at 7E11 mol/cm3)
      Half-Life =      2.552 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    :  10
      Log Koc:  1.000 

 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: 0.93 (estimated)

 Volatilization from Water:
    Henry LC:  4.31E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.502E+012  hours   (1.043E+011 days)
    Half-Life from Model Lake :  2.73E+013  hours   (1.137E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       0.000381        0.629        1000       
   Water     41.4            900          1000       
   Soil      58.5            1.8e+003     1000       
   Sediment  0.0863          8.1e+003     0          
     Persistence Time: 1.04e+003 hr

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