ChemSpider 2D Image | Piazthiole | C6H4N2S

Piazthiole

  • Molecular FormulaC6H4N2S
  • Average mass136.174 Da
  • Monoisotopic mass136.009521 Da
  • ChemSpider ID60826

More details:

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

2,1,3-Benzothiadiazol [German] [ACD/IUPAC Name]
2,1,3-Benzothiadiazole [ACD/Index Name] [ACD/IUPAC Name]
2,1,3-Benzothiadiazole [French] [ACD/Index Name] [ACD/IUPAC Name]
205-985-2 [EINECS]
273-13-2 [RN]
73-13-2 [RN]
benzo[2,1,3]thiadiazole
MFCD00005809 [MDL number]
Piazthiole
Piazthiole (VAN)
More...

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

112408 [DBID]
12794_FLUKA [DBID]
AC-907/25014100 [DBID]
AI3-23487 [DBID]
AIDS123904 [DBID]
AIDS-123904 [DBID]
B10900_ALDRICH [DBID]
CCRIS 4693 [DBID]
NSC 43636 [DBID]
NSC 679 [DBID]
More...

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 206.0±9.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.4±3.0 kJ/mol
Flash Point: 81.4±9.1 °C
Index of Refraction: 1.705
Molar Refractivity: 38.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.98
ACD/LogD (pH 5.5): 2.03
ACD/BCF (pH 5.5): 20.44
ACD/KOC (pH 5.5): 301.77
ACD/LogD (pH 7.4): 2.03
ACD/BCF (pH 7.4): 20.44
ACD/KOC (pH 7.4): 301.77
Polar Surface Area: 54 Å2
Polarizability: 15.3±0.5 10-24cm3
Surface Tension: 65.1±3.0 dyne/cm
Molar Volume: 99.5±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) =  1.35
    Log Kow (Exper. database match) =  1.98
       Exper. Ref:  Calvino,R et al. (1992)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  257.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  68.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.195  (Modified Grain method)
    MP  (exp database):  43 deg C
    BP  (exp database):  203 deg C
    Subcooled liquid VP: 0.285 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):  1769
       log Kow used: 1.98 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5478.3 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.93E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.975E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.98  (exp database)
  Log Kaw used:  -3.103  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.083
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6827
   Biowin2 (Non-Linear Model)     :   0.7456
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8982  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6513  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3399
   Biowin6 (MITI Non-Linear Model):   0.2840
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4544
 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):  38 Pa (0.285 mm Hg)
  Log Koa (Koawin est  ): 5.083
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.89E-008 
       Octanol/air (Koa) model:  2.97E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.85E-006 
       Mackay model           :  6.32E-006 
       Octanol/air (Koa) model:  2.38E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.0000 E-12 cm3/molecule-sec
      Half-Life =     1.528 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.336 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.58E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  108
      Log Koc:  2.033 

 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 = 0.825 (BCF = 6.677)
       log Kow used: 1.98 (expkow database)

 Volatilization from Water:
    Henry LC:  1.93E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      36.59  hours   (1.525 days)
    Half-Life from Model Lake :        497  hours   (20.71 days)

 Removal In Wastewater Treatment:
    Total removal:               3.26  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.11  percent
    Total to Air:                1.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.22            36.7         1000       
   Water     31.3            360          1000       
   Soil      65.4            720          1000       
   Sediment  0.108           3.24e+003    0          
     Persistence Time: 404 hr

Click to predict properties on the Chemicalize site


Advertisement