ChemSpider 2D Image | 5-Nitro-1,2-benzothiazole | C7H4N2O2S

5-Nitro-1,2-benzothiazole

  • Molecular FormulaC7H4N2O2S
  • Average mass180.184 Da
  • Monoisotopic mass179.999344 Da
  • ChemSpider ID171736

More details:

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

1,2-Benzisothiazole, 5-nitro- [ACD/Index Name]
5-NITRO-1,2-BENZISOTHIAZOLE
5-Nitro-1,2-benzothiazol [German] [ACD/IUPAC Name]
5-Nitro-1,2-benzothiazole [ACD/IUPAC Name]
5-Nitro-1,2-benzothiazole [French] [ACD/IUPAC Name]
5-Nitrobenz[d]isothiazole
5-Nitrobenzo[d]isothiazole
60768-66-3 [RN]
"5-NITRO-1,2-BENZOTHIAZOLE"
[60768-66-3] [RN]
More...

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

60768-66-3/2942-07-6 [DBID]
BRN 0147222 [DBID]
CCRIS 4693 [DBID]
CCRIS 6349 [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: 247.2±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 46.5±3.0 kJ/mol
Flash Point: 103.3±22.3 °C
Index of Refraction: 1.730
Molar Refractivity: 47.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.25
ACD/LogD (pH 5.5): 2.32
ACD/BCF (pH 5.5): 33.87
ACD/KOC (pH 5.5): 432.96
ACD/LogD (pH 7.4): 2.32
ACD/BCF (pH 7.4): 33.94
ACD/KOC (pH 7.4): 433.77
Polar Surface Area: 87 Å2
Polarizability: 18.7±0.5 10-24cm3
Surface Tension: 71.9±3.0 dyne/cm
Molar Volume: 118.1±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) =  1.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  322.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  112.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.98E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000579 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):  450.1
       log Kow used: 1.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  400.23 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.65E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.203E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.99  (KowWin est)
  Log Kaw used:  -6.171  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.161
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3567
   Biowin2 (Non-Linear Model)     :   0.1132
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6314  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4794  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0214
   Biowin6 (MITI Non-Linear Model):   0.0100
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2403
 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):  0.0772 Pa (0.000579 mm Hg)
  Log Koa (Koawin est  ): 8.161
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.89E-005 
       Octanol/air (Koa) model:  3.56E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0014 
       Mackay model           :  0.0031 
       Octanol/air (Koa) model:  0.00284 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.8749 E-12 cm3/molecule-sec
      Half-Life =    12.226 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00225 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1149
      Log Koc:  3.060 

 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 = 0.830 (BCF = 6.757)
       log Kow used: 1.99 (estimated)

 Volatilization from Water:
    Henry LC:  1.65E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.763E+004  hours   (1985 days)
    Half-Life from Model Lake : 5.197E+005  hours   (2.166E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.24  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.14  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       0.153           294          1000       
   Water     23.6            900          1000       
   Soil      76.2            1.8e+003     1000       
   Sediment  0.0899          8.1e+003     0          
     Persistence Time: 1.37e+003 hr

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