ChemSpider 2D Image | 1-(6-Nitro-1,3-benzothiazol-2-yl)ethanone | C9H6N2O3S

1-(6-Nitro-1,3-benzothiazol-2-yl)ethanone

  • Molecular FormulaC9H6N2O3S
  • Average mass222.221 Da
  • Monoisotopic mass222.009918 Da
  • ChemSpider ID14803551

More details:

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

1-(6-Nitro-1,3-benzothiazol-2-yl)ethanon [German] [ACD/IUPAC Name]
1-(6-Nitro-1,3-benzothiazol-2-yl)ethanone [ACD/IUPAC Name]
1-(6-Nitro-1,3-benzothiazol-2-yl)éthanone [French] [ACD/IUPAC Name]
1-(6-Nitrobenzo[d]thiazol-2-yl)ethan-1-one
94834-02-3 [RN]
Ethanone, 1-(6-nitro-2-benzothiazolyl)- [ACD/Index Name]
1-(6-Nitro-1,3-benzothiazol-2-yl)ethan-1-one
1-(6-NITRO-2-BENZOTHIAZOLYL)-ETHANONE
1-(6-nitrobenzo[d]thiazol-2-yl)ethanone
Ethanone, 1-(6-nitro-2-benzothiazolyl)- (9CI)
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point: 395.5±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.6±3.0 kJ/mol
Flash Point: 193.0±25.7 °C
Index of Refraction: 1.689
Molar Refractivity: 57.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.75
ACD/LogD (pH 5.5): 1.75
ACD/BCF (pH 5.5): 12.54
ACD/KOC (pH 5.5): 212.66
ACD/LogD (pH 7.4): 1.75
ACD/BCF (pH 7.4): 12.54
ACD/KOC (pH 7.4): 212.66
Polar Surface Area: 104 Å2
Polarizability: 22.7±0.5 10-24cm3
Surface Tension: 67.6±3.0 dyne/cm
Molar Volume: 149.6±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):  370.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  151.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.25E-006  (Modified Grain method)
    Subcooled liquid VP: 4.38E-005 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):  514.2
       log Kow used: 1.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1473.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.69E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.279E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.67  (KowWin est)
  Log Kaw used:  -9.959  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.629
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3435
   Biowin2 (Non-Linear Model)     :   0.0428
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5160  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3965  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0063
   Biowin6 (MITI Non-Linear Model):   0.0062
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1357
 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):  0.00584 Pa (4.38E-005 mm Hg)
  Log Koa (Koawin est  ): 11.629
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000514 
       Octanol/air (Koa) model:  0.104 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0182 
       Mackay model           :  0.0395 
       Octanol/air (Koa) model:  0.893 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.5554 E-12 cm3/molecule-sec
      Half-Life =    19.257 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0288 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  320.8
      Log Koc:  2.506 

 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 = -0.256 (BCF = 0.5544)
       log Kow used: 1.67 (estimated)

 Volatilization from Water:
    Henry LC:  2.69E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.245E+008  hours   (1.352E+007 days)
    Half-Life from Model Lake : 3.539E+009  hours   (1.475E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.03  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.94  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       2.98e-005       462          1000       
   Water     29.5            900          1000       
   Soil      70.4            1.8e+003     1000       
   Sediment  0.0832          8.1e+003     0          
     Persistence Time: 1.26e+003 hr

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