ChemSpider 2D Image | 4-[(1,1-Dioxido-2H-naphtho[1,8-cd][1,2]thiazol-2-yl)methyl]benzohydrazide | C18H15N3O3S

4-[(1,1-Dioxido-2H-naphtho[1,8-cd][1,2]thiazol-2-yl)methyl]benzohydrazide

  • Molecular FormulaC18H15N3O3S
  • Average mass353.395 Da
  • Monoisotopic mass353.083405 Da
  • ChemSpider ID1795776

More details:






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

4-[(1,1-Dioxido-2H-naphtho[1,8-cd][1,2]thiazol-2-yl)methyl]benzohydrazid [German] [ACD/IUPAC Name]
4-[(1,1-Dioxido-2H-naphtho[1,8-cd][1,2]thiazol-2-yl)methyl]benzohydrazide [ACD/IUPAC Name]
4-[(1,1-Dioxydo-2H-naphto[1,8-cd][1,2]thiazol-2-yl)méthyl]benzohydrazide [French] [ACD/IUPAC Name]
Benzoic acid, 4-[(1,1-dioxido-2H-naphth[1,8-cd]isothiazol-2-yl)methyl]-, hydrazide [ACD/Index Name]
379254-45-2 [RN]
4-({2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.0,4,12]dodeca-1(11),4(12),5,7,9-pentaen-3-yl}methyl)benzohydrazide
4-(1,1-Dioxo-1H-1λ*6*-naphtho[1,8-cd]isothiazol-2-ylmethyl)-benzoic acid hydrazide
4-(1,1-DIOXO-1H-1λ6-NAPHTHO[1,8-CD]ISOTHIAZOL-2-YLMETHYL)-BENZOIC ACID HYDRAZIDE
MFCD03147250 [MDL number]

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

ZINC03289274 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.742
Molar Refractivity: 96.3±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.09
ACD/LogD (pH 5.5): 1.32
ACD/BCF (pH 5.5): 5.87
ACD/KOC (pH 5.5): 123.46
ACD/LogD (pH 7.4): 1.32
ACD/BCF (pH 7.4): 5.89
ACD/KOC (pH 7.4): 123.89
Polar Surface Area: 101 Å2
Polarizability: 38.2±0.5 10-24cm3
Surface Tension: 73.8±3.0 dyne/cm
Molar Volume: 238.4±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) =  2.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  590.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  254.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4E-013  (Modified Grain method)
    Subcooled liquid VP: 1.29E-010 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):  2.354
       log Kow used: 2.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  110.49 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.93E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.901E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.68  (KowWin est)
  Log Kaw used:  -13.922  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.602
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5793
   Biowin2 (Non-Linear Model)     :   0.1182
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4182  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3379  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6857
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1256
 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):  1.72E-008 Pa (1.29E-010 mm Hg)
  Log Koa (Koawin est  ): 16.602
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  174 
       Octanol/air (Koa) model:  9.82E+003 
   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 =  27.0315 E-12 cm3/molecule-sec
      Half-Life =     0.396 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.748 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  6.166E+004
      Log Koc:  4.790 

 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 = 1.364 (BCF = 23.14)
       log Kow used: 2.68 (estimated)

 Volatilization from Water:
    Henry LC:  2.93E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.756E+012  hours   (1.565E+011 days)
    Half-Life from Model Lake : 4.098E+013  hours   (1.707E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               3.73  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.62  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       2.8e-005        9.5          1000       
   Water     14.5            900          1000       
   Soil      85.3            1.8e+003     1000       
   Sediment  0.168           8.1e+003     0          
     Persistence Time: 1.71e+003 hr




                    

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