ChemSpider 2D Image | Redul | C13H15N3O4S

Redul

  • Molecular FormulaC13H15N3O4S
  • Average mass309.341 Da
  • Monoisotopic mass309.078339 Da
  • ChemSpider ID9190

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Glidiazine
222-399-2 [EINECS]
Benzenesulfonamide, N-[5-(2-methoxyethoxy)-2-pyrimidinyl]- [ACD/Index Name]
Glyconormal
glymidine
Gondafon
Lycanol
N-(5-{[2-(methyloxy)ethyl]oxy}pyrimidin-2-yl)benzenesulfonamide
N-[5-(2-Methoxyethoxy)-2-pyrimidinyl]benzenesulfonamide [ACD/IUPAC Name]
N-[5-(2-Méthoxyéthoxy)-2-pyrimidinyl]benzènesulfonamide [French] [ACD/IUPAC Name]
More...

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

SH 717 [DBID]
BRN 0552655 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 515.1±56.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.7±3.0 kJ/mol
Flash Point: 265.4±31.8 °C
Index of Refraction: 1.588
Molar Refractivity: 76.9±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.05
ACD/LogD (pH 5.5): 1.10
ACD/BCF (pH 5.5): 3.56
ACD/KOC (pH 5.5): 74.49
ACD/LogD (pH 7.4): -0.23
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.47
Polar Surface Area: 99 Å2
Polarizability: 30.5±0.5 10-24cm3
Surface Tension: 60.0±3.0 dyne/cm
Molar Volume: 228.4±3.0 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) =  0.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  444.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.36E-008  (Modified Grain method)
    MP  (exp database):  153 deg C
    Subcooled liquid VP: 6.79E-007 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):  5069
       log Kow used: 0.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7016 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.12E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.698E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.39  (KowWin est)
  Log Kaw used:  -7.774  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.164
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5129
   Biowin2 (Non-Linear Model)     :   0.3174
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4708  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4737  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1453
   Biowin6 (MITI Non-Linear Model):   0.0302
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2794
 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):  9.05E-005 Pa (6.79E-007 mm Hg)
  Log Koa (Koawin est  ): 8.164
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0331 
       Octanol/air (Koa) model:  3.58E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.545 
       Mackay model           :  0.726 
       Octanol/air (Koa) model:  0.00286 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.4178 E-12 cm3/molecule-sec
      Half-Life =     0.551 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.610 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.635 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  28.35
      Log Koc:  1.453 

 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: 0.39 (estimated)

 Volatilization from Water:
    Henry LC:  4.12E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.499E+006  hours   (1.041E+005 days)
    Half-Life from Model Lake : 2.727E+007  hours   (1.136E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  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       0.00935         13.2         1000       
   Water     44.9            900          1000       
   Soil      55              1.8e+003     1000       
   Sediment  0.0883          8.1e+003     0          
     Persistence Time: 988 hr




                    

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