ChemSpider 2D Image | Desaminosulfamethazine | C12H13N3O2S

Desaminosulfamethazine

  • Molecular FormulaC12H13N3O2S
  • Average mass263.315 Da
  • Monoisotopic mass263.072845 Da
  • ChemSpider ID163666

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

6149-31-1 [RN]
Benzenesulfonamide, N-(4,6-dimethyl-2-pyrimidinyl)- [ACD/Index Name]
Desaminosulfamethazine
N-(4,6-Dimethyl-2-pyrimidinyl)benzenesulfonamide [ACD/IUPAC Name]
N-(4,6-Diméthyl-2-pyrimidinyl)benzènesulfonamide [French] [ACD/IUPAC Name]
N-(4,6-Dimethyl-2-pyrimidinyl)benzolsulfonamid [German] [ACD/IUPAC Name]
N-(4,6-Dimethyl-2-pyrimidinyl)-benzenesulfonamide
N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide
N-(4,6-Dimethyl-pyrimidin-2-yl)-benzenesulfonamide
STK095564
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CU1M8V2V81 [DBID]
BAS 03032441 [DBID]
EU-0076384 [DBID]
MLS000075794 [DBID]
SMR000011788 [DBID]
UNII:CU1M8V2V81 [DBID]
UNII-CU1M8V2V81 [DBID]
ZINC00116149 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 464.4±48.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.6±3.0 kJ/mol
    Flash Point: 234.7±29.6 °C
    Index of Refraction: 1.613
    Molar Refractivity: 68.8±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.76
    ACD/LogD (pH 5.5): 1.98
    ACD/BCF (pH 5.5): 18.61
    ACD/KOC (pH 5.5): 280.10
    ACD/LogD (pH 7.4): 1.50
    ACD/BCF (pH 7.4): 6.22
    ACD/KOC (pH 7.4): 93.60
    Polar Surface Area: 80 Å2
    Polarizability: 27.3±0.5 10-24cm3
    Surface Tension: 61.4±3.0 dyne/cm
    Molar Volume: 197.5±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) =  1.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  408.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  169.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.63E-007  (Modified Grain method)
    Subcooled liquid VP: 5.13E-006 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):  741.4
       log Kow used: 1.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  711.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.45E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.617E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.67  (KowWin est)
  Log Kaw used:  -4.652  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.322
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8596
   Biowin2 (Non-Linear Model)     :   0.9023
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4896  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3357  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0610
   Biowin6 (MITI Non-Linear Model):   0.0232
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2619
 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):  0.000684 Pa (5.13E-006 mm Hg)
  Log Koa (Koawin est  ): 6.322
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00439 
       Octanol/air (Koa) model:  5.15E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.137 
       Mackay model           :  0.26 
       Octanol/air (Koa) model:  4.12E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.9821 E-12 cm3/molecule-sec
      Half-Life =     0.306 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.669 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.198 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  306
      Log Koc:  2.486 

 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 = 0.589 (BCF = 3.881)
       log Kow used: 1.67 (estimated)

 Volatilization from Water:
    Henry LC:  5.45E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1745  hours   (72.7 days)
    Half-Life from Model Lake : 1.917E+004  hours   (798.8 days)

 Removal In Wastewater Treatment:
    Total removal:               2.06  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.94  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.43            7.34         1000       
   Water     37.1            900          1000       
   Soil      62.3            1.8e+003     1000       
   Sediment  0.105           8.1e+003     0          
     Persistence Time: 743 hr

    Click to predict properties on the Chemicalize site


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