ChemSpider 2D Image | 7-Chloro-4-nitro-2,1,3-benzothiadiazol-5-amine | C6H3ClN4O2S

7-Chloro-4-nitro-2,1,3-benzothiadiazol-5-amine

  • Molecular FormulaC6H3ClN4O2S
  • Average mass230.632 Da
  • Monoisotopic mass229.966522 Da
  • ChemSpider ID3655129

More details:

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

2,1,3-Benzothiadiazol-5-amine, 7-chloro-4-nitro- [ACD/Index Name]
7-Chlor-4-nitro-2,1,3-benzothiadiazol-5-amin [German] [ACD/IUPAC Name]
7-Chloro-4-nitro-2,1,3-benzothiadiazol-5-amine [ACD/IUPAC Name]
7-Chloro-4-nitro-2,1,3-benzothiadiazol-5-amine [French] [ACD/IUPAC Name]
19951-28-1 [RN]
5-amino-7-chloro-4-nitro2,1,3-benzothiadiazol
5-amino-7-chloro-4-nitro2,1,3-benzo-thiadiazol
5-amino-7-chloro-4-nitro-2,1,3-benzothiadiazole
7-Chloro-4-nitro-benzo[1,2,5]thiadiazol-5-ylamine
7-chloro-4-nitrobenzo[c]1,2,5-thiadiazole-5-ylamine
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.8±0.1 g/cm3
    Boiling Point: 432.9±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.9±3.0 kJ/mol
    Flash Point: 215.6±27.3 °C
    Index of Refraction: 1.814
    Molar Refractivity: 54.3±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.53
    ACD/LogD (pH 5.5): 2.29
    ACD/BCF (pH 5.5): 32.34
    ACD/KOC (pH 5.5): 419.07
    ACD/LogD (pH 7.4): 2.29
    ACD/BCF (pH 7.4): 32.34
    ACD/KOC (pH 7.4): 419.07
    Polar Surface Area: 126 Å2
    Polarizability: 21.5±0.5 10-24cm3
    Surface Tension: 102.8±3.0 dyne/cm
    Molar Volume: 125.5±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) =  2.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  390.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  161.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.45E-007  (Modified Grain method)
    Subcooled liquid VP: 1.38E-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):  570
       log Kow used: 2.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1486.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.37E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.902E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.02  (KowWin est)
  Log Kaw used:  -7.748  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.768
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0835
   Biowin2 (Non-Linear Model)     :   0.0012
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1784  (months      )
   Biowin4 (Primary Survey Model) :   3.1329  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3049
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1535
 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):  0.00184 Pa (1.38E-005 mm Hg)
  Log Koa (Koawin est  ): 9.768
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00163 
       Octanol/air (Koa) model:  0.00144 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0556 
       Mackay model           :  0.115 
       Octanol/air (Koa) model:  0.103 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.1529 E-12 cm3/molecule-sec
      Half-Life =     3.392 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    40.709 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0855 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  347.5
      Log Koc:  2.541 

 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 = 0.854 (BCF = 7.153)
       log Kow used: 2.02 (estimated)

 Volatilization from Water:
    Henry LC:  4.37E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.035E+006  hours   (8.478E+004 days)
    Half-Life from Model Lake :  2.22E+007  hours   (9.248E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.26  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.17  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       0.00334         81.4         1000       
   Water     22.7            1.44e+003    1000       
   Soil      77.2            2.88e+003    1000       
   Sediment  0.092           1.3e+004     0          
     Persistence Time: 1.91e+003 hr

    Click to predict properties on the Chemicalize site


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