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ChemSpider 2D Image | 2-Amino-6-Bromo benthiazole | C7H5BrN2S

2-Amino-6-Bromo benthiazole

  • Molecular FormulaC7H5BrN2S
  • Average mass229.097 Da
  • Monoisotopic mass227.935669 Da
  • ChemSpider ID76795

More details:






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

2-Amino-6-Bromo benthiazole
2-Amino-6-bromobenzothiazole
2-Benzothiazolamine, 6-bromo- [ACD/Index Name]
6-Brom-1,3-benzothiazol-2-amin [German] [ACD/IUPAC Name]
6-Bromo-1,3-benzothiazol-2-amine [ACD/IUPAC Name]
6-Bromo-1,3-benzothiazol-2-amine [French] [ACD/IUPAC Name]
[15864-32-1]
128273-56-3 [RN]
15864-32-1 [RN]
2-Amino-6-brombenzothiazol
More...

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

538507_ALDRICH [DBID]
AE-848/30701008 [DBID]
MFCD00152229 [DBID]
NSC 270077 [DBID]
NSC270077 [DBID]
ZINC00348809 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.8±0.1 g/cm3
Boiling Point: 366.8±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.3±3.0 kJ/mol
Flash Point: 175.7±25.7 °C
Index of Refraction: 1.783
Molar Refractivity: 52.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.66
ACD/LogD (pH 5.5): 2.75
ACD/BCF (pH 5.5): 72.66
ACD/KOC (pH 5.5): 746.72
ACD/LogD (pH 7.4): 2.76
ACD/BCF (pH 7.4): 73.11
ACD/KOC (pH 7.4): 751.33
Polar Surface Area: 67 Å2
Polarizability: 20.8±0.5 10-24cm3
Surface Tension: 73.2±3.0 dyne/cm
Molar Volume: 124.7±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) =  2.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  341.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  123.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.16E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000207 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):  104.3
       log Kow used: 2.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2528 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.27E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.243E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.89  (KowWin est)
  Log Kaw used:  -8.667  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.557
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2944
   Biowin2 (Non-Linear Model)     :   0.0213
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4220  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2553  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0643
   Biowin6 (MITI Non-Linear Model):   0.0307
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2720
 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):  0.0276 Pa (0.000207 mm Hg)
  Log Koa (Koawin est  ): 11.557
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000109 
       Octanol/air (Koa) model:  0.0885 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00391 
       Mackay model           :  0.00862 
       Octanol/air (Koa) model:  0.876 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.2780 E-12 cm3/molecule-sec
      Half-Life =     0.378 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.539 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00627 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2613
      Log Koc:  3.417 

 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 = 1.527 (BCF = 33.64)
       log Kow used: 2.89 (estimated)

 Volatilization from Water:
    Henry LC:  5.27E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.682E+007  hours   (7.007E+005 days)
    Half-Life from Model Lake : 1.834E+008  hours   (7.644E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               4.86  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.74  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       0.00041         9.08         1000       
   Water     13.3            900          1000       
   Soil      86.4            1.8e+003     1000       
   Sediment  0.238           8.1e+003     0          
     Persistence Time: 1.76e+003 hr




                    

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