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Search term: GGBGKPSCTBHJSK-WYUMXYHSCF (Found by InChIKey (skeleton match))

ChemSpider 2D Image | N-tert-Butyl-3-[1-(1,1-dioxido-1,2-benzothiazol-3-yl)hydrazino]propanamide | C14H20N4O3S

N-tert-Butyl-3-[1-(1,1-dioxido-1,2-benzothiazol-3-yl)hydrazino]propanamide

  • Molecular FormulaC14H20N4O3S
  • Average mass324.399 Da
  • Monoisotopic mass324.125610 Da
  • ChemSpider ID3434649

More details:






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

3-[1-(1,1-Dioxido-1,2-benzothiazol-3-yl)hydrazino]-N-(2-methyl-2-propanyl)propanamid [German] [ACD/IUPAC Name]
3-[1-(1,1-Dioxido-1,2-benzothiazol-3-yl)hydrazino]-N-(2-methyl-2-propanyl)propanamide [ACD/IUPAC Name]
3-[1-(1,1-Dioxydo-1,2-benzothiazol-3-yl)hydrazino]-N-(2-méthyl-2-propanyl)propanamide [French] [ACD/IUPAC Name]
N-tert-Butyl-3-[1-(1,1-dioxido-1,2-benzothiazol-3-yl)hydrazino]propanamide
Propanamide, N-(1,1-dimethylethyl)-3-[1-(1,1-dioxido-1,2-benzisothiazol-3-yl)hydrazinyl]- [ACD/Index Name]
299923-38-9 [RN]
3-[amino-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-tert-butylpropanamide
3-[amino(1,1-dioxobenzo[d]1,2-thiazol-3-yl)amino]-N-(tert-butyl)propanamide
MFCD01873077 [MDL number]
N-(tert-Butyl)-3-(1-(1,1-dioxidobenzo[d]isothiazol-3-yl)hydrazinyl)propanamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2214/0093187 [DBID]
ZINC03671133 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.628
Molar Refractivity: 84.5±0.5 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.13
ACD/LogD (pH 5.5): 0.25
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 32.72
ACD/LogD (pH 7.4): 0.25
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 32.72
Polar Surface Area: 113 Å2
Polarizability: 33.5±0.5 10-24cm3
Surface Tension: 53.7±7.0 dyne/cm
Molar Volume: 238.3±7.0 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) =  -0.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  512.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.18E-010  (Modified Grain method)
    Subcooled liquid VP: 1.36E-008 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):  2446
       log Kow used: -0.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19623 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.68E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.059E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.88  (KowWin est)
  Log Kaw used:  -14.403  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.523
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6193
   Biowin2 (Non-Linear Model)     :   0.3476
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2160  (months      )
   Biowin4 (Primary Survey Model) :   3.4317  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2987
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6345
 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):  1.81E-006 Pa (1.36E-008 mm Hg)
  Log Koa (Koawin est  ): 13.523
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.65 
       Octanol/air (Koa) model:  8.18 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.984 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.6581 E-12 cm3/molecule-sec
      Half-Life =     0.257 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.081 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8127
      Log Koc:  3.910 

 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: -0.88 (estimated)

 Volatilization from Water:
    Henry LC:  9.68E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.089E+013  hours   (4.539E+011 days)
    Half-Life from Model Lake : 1.188E+014  hours   (4.952E+012 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       1.07e-007       6.16         1000       
   Water     49.4            1.44e+003    1000       
   Soil      50.5            2.88e+003    1000       
   Sediment  0.0961          1.3e+004     0          
     Persistence Time: 1.17e+003 hr




                    

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