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ChemSpider 2D Image | 3-[2-(1,1-Dioxido-1,2-benzothiazol-3-yl)hydrazino]propanenitrile | C10H10N4O2S

3-[2-(1,1-Dioxido-1,2-benzothiazol-3-yl)hydrazino]propanenitrile

  • Molecular FormulaC10H10N4O2S
  • Average mass250.277 Da
  • Monoisotopic mass250.052444 Da
  • ChemSpider ID4272539

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

3-[2-(1,1-Dioxido-1,2-benzothiazol-3-yl)hydrazino]propanenitrile [ACD/IUPAC Name]
3-[2-(1,1-Dioxido-1,2-benzothiazol-3-yl)hydrazino]propannitril [German] [ACD/IUPAC Name]
3-[2-(1,1-Dioxydo-1,2-benzothiazol-3-yl)hydrazino]propanenitrile [French] [ACD/IUPAC Name]
Propanenitrile, 3-[2-(1,1-dioxido-1,2-benzisothiazol-3-yl)hydrazinyl]- [ACD/Index Name]
299920-42-6 [RN]
3-(2-(1,1-Dioxidobenzo[d]isothiazol-3-yl)hydrazinyl)propanenitrile
3-[2-(1,1-dioxido-1,2-benzisothiazol-3-yl)hydrazino]propanenitrile
3-[2-(1,1-Dioxido-1,2-benzisothiazol-3-yl)-hydrazino]propanenitrile
3-[2-(1,1-dioxido-1,2-benzothiazol-3-yl)hydrazinyl]propanenitrile
3-[2-(1,1-dioxo-1,2-benzothiazol-3-yl)hydrazinyl]propanenitrile
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2205/0092818 [DBID]
ZINC04508932 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 501.2±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.0±3.0 kJ/mol
    Flash Point: 256.9±30.7 °C
    Index of Refraction: 1.693
    Molar Refractivity: 64.4±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: -0.12
    ACD/LogD (pH 5.5): -0.09
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 21.39
    ACD/LogD (pH 7.4): -0.09
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 21.39
    Polar Surface Area: 103 Å2
    Polarizability: 25.5±0.5 10-24cm3
    Surface Tension: 66.0±7.0 dyne/cm
    Molar Volume: 167.8±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) =  -1.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  428.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  179.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.05E-008  (Modified Grain method)
    Subcooled liquid VP: 1.63E-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):  9.825e+004
       log Kow used: -1.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  94628 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.15E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.357E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.04  (KowWin est)
  Log Kaw used:  -11.677  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.637
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9354
   Biowin2 (Non-Linear Model)     :   0.9837
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5637  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4214  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2021
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5063
 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):  0.000217 Pa (1.63E-006 mm Hg)
  Log Koa (Koawin est  ): 10.637
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0138 
       Octanol/air (Koa) model:  0.0106 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.333 
       Mackay model           :  0.525 
       Octanol/air (Koa) model:  0.46 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  65.1790 E-12 cm3/molecule-sec
      Half-Life =     0.164 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.969 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.429 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1218
      Log Koc:  3.086 

 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: -1.04 (estimated)

 Volatilization from Water:
    Henry LC:  5.15E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.799E+010  hours   (7.494E+008 days)
    Half-Life from Model Lake : 1.962E+011  hours   (8.175E+009 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       1.2e-006        3.94         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr

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