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Search term: MF = 'C_{8}H_{7}N_{3}O_{2}S'
ChemSpider 2D Image | 2-methyl-4-nitro-5-Benzothiazolamine | C8H7N3O2S

2-methyl-4-nitro-5-Benzothiazolamine

  • Molecular FormulaC8H7N3O2S
  • Average mass209.225 Da
  • Monoisotopic mass209.025894 Da
  • ChemSpider ID3193950

More details:

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

2-Methyl-4-nitro-1,3-benzothiazol-5-amin [German] [ACD/IUPAC Name]
2-Methyl-4-nitro-1,3-benzothiazol-5-amine [ACD/IUPAC Name]
2-Méthyl-4-nitro-1,3-benzothiazol-5-amine [French] [ACD/IUPAC Name]
2-methyl-4-nitro-5-Benzothiazolamine
40671-24-7 [RN]
5-Benzothiazolamine, 2-methyl-4-nitro- [ACD/Index Name]
2-methyl-4-nitrobenzo[d]thiazol-5-amine
5-Benzothiazolamine, 2-methyl-4-nitro- (9CI)
5-benzothiazolamine,2-methyl-4-nitro-
MFCD00551822

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

ZINC04255810 [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: 414.6±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.8±3.0 kJ/mol
Flash Point: 204.5±23.2 °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: 2.02
ACD/LogD (pH 5.5): 1.91
ACD/BCF (pH 5.5): 16.75
ACD/KOC (pH 5.5): 261.71
ACD/LogD (pH 7.4): 1.91
ACD/BCF (pH 7.4): 16.75
ACD/KOC (pH 7.4): 261.71
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) =  2.74

 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):  178.6
       log Kow used: 2.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  271.66 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.26E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.958E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.74  (KowWin est)
  Log Kaw used:  -9.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.028
      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  ): 12.028
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000812 
       Octanol/air (Koa) model:  0.262 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0285 
       Mackay model           :  0.061 
       Octanol/air (Koa) model:  0.954 

 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    :  3140
      Log Koc:  3.497 

 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 = 1.411 (BCF = 25.77)
       log Kow used: 2.74 (estimated)

 Volatilization from Water:
    Henry LC:  1.26E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.721E+007  hours   (2.8E+006 days)
    Half-Life from Model Lake : 7.332E+008  hours   (3.055E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               4.00  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.89  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       0.000103        20.4         1000       
   Water     14.1            900          1000       
   Soil      85.7            1.8e+003     1000       
   Sediment  0.184           8.1e+003     0          
     Persistence Time: 1.72e+003 hr

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