ChemSpider 2D Image | OU749 | C16H15N3O3S2

OU749

  • Molecular FormulaC16H15N3O3S2
  • Average mass361.439 Da
  • Monoisotopic mass361.055481 Da
  • ChemSpider ID1626288

More details:

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

519170-13-9 [RN]
Benzenesulfonamide, N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]- [ACD/Index Name]
MFCD03351667
N-[5-(4-Methoxybenzyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide [ACD/IUPAC Name]
N-[5-(4-Méthoxybenzyl)-1,3,4-thiadiazol-2-yl]benzènesulfonamide [French] [ACD/IUPAC Name]
N-[5-(4-Methoxybenzyl)-1,3,4-thiadiazol-2-yl]benzolsulfonamid [German] [ACD/IUPAC Name]
OU749
{5-[(4-methoxyphenyl)methyl](1,3,4-thiadiazol-2-yl)}(phenylsulfonyl)amine
N-(5-(4-Methoxybenzyl)-1,3,4-thiadiazol-2-yl)benzenesulfonamide
N-?[5-?[(4-?METHOXYPHENYL)METHYL]-?1,?3,?4-?THIADIAZOL-?2-?YL]-?BENZENESULFONAMIDE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 05023505 [DBID]
ZINC02815983 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 565.6±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 85.0±3.0 kJ/mol
    Flash Point: 295.9±30.7 °C
    Index of Refraction: 1.644
    Molar Refractivity: 93.4±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.04
    ACD/LogD (pH 5.5): 3.17
    ACD/BCF (pH 5.5): 145.89
    ACD/KOC (pH 5.5): 1178.15
    ACD/LogD (pH 7.4): 2.13
    ACD/BCF (pH 7.4): 13.22
    ACD/KOC (pH 7.4): 106.74
    Polar Surface Area: 118 Å2
    Polarizability: 37.0±0.5 10-24cm3
    Surface Tension: 64.9±3.0 dyne/cm
    Molar Volume: 257.9±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) =  3.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  536.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.99E-011  (Modified Grain method)
    Subcooled liquid VP: 3.16E-009 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):  11.48
       log Kow used: 3.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8951 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.55E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.244E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.12  (KowWin est)
  Log Kaw used:  -10.838  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.958
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8901
   Biowin2 (Non-Linear Model)     :   0.9242
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2895  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3398  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1492
   Biowin6 (MITI Non-Linear Model):   0.0036
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1721
 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):  4.21E-007 Pa (3.16E-009 mm Hg)
  Log Koa (Koawin est  ): 13.958
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.12 
       Octanol/air (Koa) model:  22.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.0792 E-12 cm3/molecule-sec
      Half-Life =     0.368 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.414 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3073
      Log Koc:  3.488 

 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 = 1.701 (BCF = 50.21)
       log Kow used: 3.12 (estimated)

 Volatilization from Water:
    Henry LC:  3.55E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.135E+009  hours   (1.306E+008 days)
    Half-Life from Model Lake : 3.421E+010  hours   (1.425E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               6.85  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.72  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       0.00114         8.83         1000       
   Water     12.5            900          1000       
   Soil      87.2            1.8e+003     1000       
   Sediment  0.372           8.1e+003     0          
     Persistence Time: 1.79e+003 hr

    Click to predict properties on the Chemicalize site


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