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Search term: MF = 'C_{8}H_{7}N_{3}O_{2}S'
ChemSpider 2D Image | N-methyl-6-nitrobenzo[d]thiazol-2-amine | C8H7N3O2S

N-methyl-6-nitrobenzo[d]thiazol-2-amine

  • Molecular FormulaC8H7N3O2S
  • Average mass209.225 Da
  • Monoisotopic mass209.025894 Da
  • ChemSpider ID554070

More details:

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

132509-67-2 [RN]
2-Benzothiazolamine, N-methyl-6-nitro- [ACD/Index Name]
N-Methyl-6-nitro-1,3-benzothiazol-2-amin [German] [ACD/IUPAC Name]
N-Methyl-6-nitro-1,3-benzothiazol-2-amine [ACD/IUPAC Name]
N-Méthyl-6-nitro-1,3-benzothiazol-2-amine [French] [ACD/IUPAC Name]
N-methyl-6-nitrobenzo[d]thiazol-2-amine
2-Benzothiazolamine, N-methyl-6-nitro- (9CI)
2-BENZOTHIAZOLAMINE,N-METHYL-6-NITRO-
2-Benzothiazolamine,N-methyl-6-nitro-(9CI)
methyl-(6-nitro-benzothiazol-2-yl)-amine
More...

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 365.0±34.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 61.1±3.0 kJ/mol
    Flash Point: 174.6±25.7 °C
    Index of Refraction: 1.762
    Molar Refractivity: 56.7±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.96
    ACD/LogD (pH 5.5): 2.18
    ACD/BCF (pH 5.5): 26.58
    ACD/KOC (pH 5.5): 364.19
    ACD/LogD (pH 7.4): 2.18
    ACD/BCF (pH 7.4): 26.59
    ACD/KOC (pH 7.4): 364.29
    Polar Surface Area: 99 Å2
    Polarizability: 22.5±0.5 10-24cm3
    Surface Tension: 73.5±3.0 dyne/cm
    Molar Volume: 137.6±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) =  2.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  357.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  143.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.47E-006  (Modified Grain method)
    Subcooled liquid VP: 8.74E-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):  152.1
       log Kow used: 2.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2610.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.15E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.900E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.37  (KowWin est)
  Log Kaw used:  -10.328  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.698
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1091
   Biowin2 (Non-Linear Model)     :   0.0124
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4323  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3291  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2305
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0217
 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):  0.0117 Pa (8.74E-005 mm Hg)
  Log Koa (Koawin est  ): 12.698
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000257 
       Octanol/air (Koa) model:  1.22 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00921 
       Mackay model           :  0.0202 
       Octanol/air (Koa) model:  0.99 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.6442 E-12 cm3/molecule-sec
      Half-Life =     1.895 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.740 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0147 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2701
      Log Koc:  3.432 

 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 = 1.123 (BCF = 13.26)
       log Kow used: 2.37 (estimated)

 Volatilization from Water:
    Henry LC:  1.15E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.364E+008  hours   (3.068E+007 days)
    Half-Life from Model Lake : 8.034E+009  hours   (3.347E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.78  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.68  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       9.93e-006       45.5         1000       
   Water     17.4            900          1000       
   Soil      82.4            1.8e+003     1000       
   Sediment  0.114           8.1e+003     0          
     Persistence Time: 1.6e+003 hr

    Click to predict properties on the Chemicalize site


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