Found 33 results

Search term: DATA_SOURCE in ('PENN-ABS')

ChemSpider 2D Image | benzothiazole-2,5-diamine | C7H7N3S

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 [RN]
benzo[d]thiazole-2,5-diamine
benzothiazole-2,5-diamine
[50480-29-0] [RN]
2,5-Benzothiazolediamine(9CI)
95%
More...

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, version: 14.00

    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
    
    
    
    
                        

    Click to predict properties on the Chemicalize site






    Advertisement