ChemSpider 2D Image | 1,3-Benzothiazole-2,5-diamine | C7H7N3S

1,3-Benzothiazole-2,5-diamine

  • Molecular FormulaC7H7N3S
  • Average mass165.216 Da
  • Monoisotopic mass165.036072 Da
  • ChemSpider ID672087

More details:






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

1,3-Benzothiazol-2,5-diamin [German] [ACD/IUPAC Name]
1,3-Benzothiazole-2,5-diamine [ACD/IUPAC Name]
1,3-Benzothiazole-2,5-diamine [French] [ACD/IUPAC Name]
2,5-Benzothiazolediamine [ACD/Index Name]
[50480-29-0]
2,5-Benzothiazolediamine(9CI)
50480-29-0 [RN]
AMH_003
benzo[d]thiazole-2,5-diamine
benzothiazole-2,5-diamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 03421637 [DBID]
MFCD00781838 [DBID]
ZINC00247958 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 404.4±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.6±3.0 kJ/mol
Flash Point: 198.4±26.5 °C
Index of Refraction: 1.839
Molar Refractivity: 49.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 4
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.61
ACD/LogD (pH 5.5): 0.43
ACD/BCF (pH 5.5): 1.07
ACD/KOC (pH 5.5): 30.90
ACD/LogD (pH 7.4): 0.68
ACD/BCF (pH 7.4): 1.93
ACD/KOC (pH 7.4): 55.55
Polar Surface Area: 93 Å2
Polarizability: 19.4±0.5 10-24cm3
Surface Tension: 88.7±3.0 dyne/cm
Molar Volume: 110.8±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) =  1.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  353.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  133.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.7E-006  (Modified Grain method)
    Subcooled liquid VP: 0.000108 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):  7668
       log Kow used: 1.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20229 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.67E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.466E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.09  (KowWin est)
  Log Kaw used:  -11.719  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.809
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2014
   Biowin2 (Non-Linear Model)     :   0.0410
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5642  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3926  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0701
   Biowin6 (MITI Non-Linear Model):   0.0129
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0058
 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):  0.0144 Pa (0.000108 mm Hg)
  Log Koa (Koawin est  ): 12.809
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000208 
       Octanol/air (Koa) model:  1.58 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00747 
       Mackay model           :  0.0164 
       Octanol/air (Koa) model:  0.992 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.0000 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.642 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0119 (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 = 0.135 (BCF = 1.366)
       log Kow used: 1.09 (estimated)

 Volatilization from Water:
    Henry LC:  4.67E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.611E+010  hours   (6.714E+008 days)
    Half-Life from Model Lake : 1.758E+011  hours   (7.325E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       5.99e-007       1.28         1000       
   Water     39.6            900          1000       
   Soil      60.4            1.8e+003     1000       
   Sediment  0.0853          8.1e+003     0          
     Persistence Time: 1.07e+003 hr




                    

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