ChemSpider 2D Image | DL0865000 | C7H5N3O2S

DL0865000

  • Molecular FormulaC7H5N3O2S
  • Average mass195.199 Da
  • Monoisotopic mass195.010239 Da
  • ChemSpider ID21284

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

6-Nitro-2-benzothiazolamine
228-513-7 [EINECS]
2-Amino-6-nitrobenzothiazole
2-Benzothiazolamine, 6-nitro- [ACD/Index Name]
6285-57-0 [RN]
6-Nitro-1,3-benzothiazol-2-amin [German] [ACD/IUPAC Name]
6-nitro-1,3-benzothiazol-2-amine [ACD/IUPAC Name]
6-Nitro-1,3-benzothiazol-2-amine [French] [ACD/IUPAC Name]
DL0865000
(6-nitro-1,3-benzothiazol-2-yl)amine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

4321510DG9 [DBID]
MFCD00005786 [DBID]
190241_ALDRICH [DBID]
BRN 0177844 [DBID]
CCRIS 1391 [DBID]
CCRIS 4693 [DBID]
CDS1_000764 [DBID]
DivK1c_001804 [DBID]
Maybridge1_005516 [DBID]
NCGC00091632-01 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.6±0.1 g/cm3
Boiling Point: 411.7±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.4±3.0 kJ/mol
Flash Point: 202.8±26.5 °C
Index of Refraction: 1.798
Molar Refractivity: 51.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.62
ACD/LogD (pH 5.5): 1.55
ACD/BCF (pH 5.5): 8.92
ACD/KOC (pH 5.5): 166.64
ACD/LogD (pH 7.4): 1.55
ACD/BCF (pH 7.4): 8.92
ACD/KOC (pH 7.4): 166.67
Polar Surface Area: 113 Å2
Polarizability: 20.4±0.5 10-24cm3
Surface Tension: 89.0±3.0 dyne/cm
Molar Volume: 120.4±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) =  1.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  366.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  150.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.78E-006  (Modified Grain method)
    Subcooled liquid VP: 5.25E-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):  526.5
       log Kow used: 1.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5103.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.22E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.356E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.82  (KowWin est)
  Log Kaw used:  -10.671  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.491
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1158
   Biowin2 (Non-Linear Model)     :   0.0151
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4633  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3494  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1892
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0579
 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):  0.007 Pa (5.25E-005 mm Hg)
  Log Koa (Koawin est  ): 12.491
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000429 
       Octanol/air (Koa) model:  0.76 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0152 
       Mackay model           :  0.0331 
       Octanol/air (Koa) model:  0.984 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.9569 E-12 cm3/molecule-sec
      Half-Life =     1.537 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.449 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0242 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1861
      Log Koc:  3.270 

 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 = 0.701 (BCF = 5.025)
       log Kow used: 1.82 (estimated)

 Volatilization from Water:
    Henry LC:  5.22E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.567E+009  hours   (6.529E+007 days)
    Half-Life from Model Lake :  1.71E+010  hours   (7.123E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.11  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.02  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       5.45e-006       36.9         1000       
   Water     26.5            900          1000       
   Soil      73.4            1.8e+003     1000       
   Sediment  0.0846          8.1e+003     0          
     Persistence Time: 1.33e+003 hr




                    

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