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Search term: MF = 'C_{8}H_{7}N_{3}O_{2}S'
ChemSpider 2D Image | 6-Methyl-5-nitro-1,3-benzothiazol-2-amine | C8H7N3O2S

6-Methyl-5-nitro-1,3-benzothiazol-2-amine

  • Molecular FormulaC8H7N3O2S
  • Average mass209.225 Da
  • Monoisotopic mass209.025894 Da
  • ChemSpider ID712871

More details:

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

2-Benzothiazolamine, 6-methyl-5-nitro- [ACD/Index Name]
6-Methyl-5-nitro-1,3-benzothiazol-2-amin [German] [ACD/IUPAC Name]
6-Methyl-5-nitro-1,3-benzothiazol-2-amine [ACD/IUPAC Name]
6-Méthyl-5-nitro-1,3-benzothiazol-2-amine [French] [ACD/IUPAC Name]
98114-44-4 [RN]
2-Benzothiazolamine, 6-methyl-5-nitro- (9CI)
2-BENZOTHIAZOLAMINE,6-METHYL-5-NITRO-
6-methyl-5-nitrobenzo[d]thiazol-2-amine
6-Methyl-5-nitro-benzothiazol-2-ylamine
6-methyl-5-nitrobenzothiazole-2-ylamine
More...

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

BAS 00398680 [DBID]
ZINC00328290 [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: 410.0±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.2±3.0 kJ/mol
Flash Point: 201.8±26.5 °C
Index of Refraction: 1.759
Molar Refractivity: 56.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.08
ACD/LogD (pH 5.5): 2.02
ACD/BCF (pH 5.5): 20.16
ACD/KOC (pH 5.5): 298.66
ACD/LogD (pH 7.4): 2.02
ACD/BCF (pH 7.4): 20.19
ACD/KOC (pH 7.4): 299.12
Polar Surface Area: 113 Å2
Polarizability: 22.3±0.5 10-24cm3
Surface Tension: 79.0±3.0 dyne/cm
Molar Volume: 136.6±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):  378.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  155.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.27E-006  (Modified Grain method)
    Subcooled liquid VP: 2.77E-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) =  1631.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.76E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.299E-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:  -10.628  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.998
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1638
   Biowin2 (Non-Linear Model)     :   0.0219
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3574  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2606  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1977
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2184
 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):  0.00369 Pa (2.77E-005 mm Hg)
  Log Koa (Koawin est  ): 12.998
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000812 
       Octanol/air (Koa) model:  2.44 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0285 
       Mackay model           :  0.061 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.5814 E-12 cm3/molecule-sec
      Half-Life =     0.850 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.202 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0448 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3076
      Log Koc:  3.488 

 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:  5.76E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.47E+009  hours   (6.126E+007 days)
    Half-Life from Model Lake : 1.604E+010  hours   (6.683E+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       5.1e-006        20.4         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

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