ChemSpider 2D Image | 5,7-Dichloro-4-nitro-2,1,3-benzothiadiazole | C6HCl2N3O2S

5,7-Dichloro-4-nitro-2,1,3-benzothiadiazole

  • Molecular FormulaC6HCl2N3O2S
  • Average mass250.062 Da
  • Monoisotopic mass248.916656 Da
  • ChemSpider ID532945

More details:

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

2,1,3-Benzothiadiazole, 5,7-dichloro-4-nitro- [ACD/Index Name]
5,7-Dichlor-4-nitro-2,1,3-benzothiadiazol [German] [ACD/IUPAC Name]
5,7-Dichloro-4-nitro-2,1,3-benzothiadiazole [ACD/IUPAC Name]
5,7-Dichloro-4-nitro-2,1,3-benzothiadiazole [French] [ACD/IUPAC Name]
15639-38-0 [RN]
4-Nitro-5,7-dichloro-benzo[1,2,5]thiadiazole
5,7-Dichloro-4-nitro-benzo[1,2,5]thiadiazole
5,7-dichloro-4-nitrobenzo[c]1,2,5-thiadiazole
AC1LD6UA
AGN-PC-0JTSRQ
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC01304155 [DBID]

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

Density: 1.8±0.1 g/cm3
Boiling Point: 376.7±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.0±3.0 kJ/mol
Flash Point: 181.6±26.5 °C
Index of Refraction: 1.748
Molar Refractivity: 55.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.76
ACD/LogD (pH 5.5): 3.02
ACD/BCF (pH 5.5): 116.99
ACD/KOC (pH 5.5): 1051.94
ACD/LogD (pH 7.4): 3.02
ACD/BCF (pH 7.4): 116.99
ACD/KOC (pH 7.4): 1051.94
Polar Surface Area: 100 Å2
Polarizability: 21.8±0.5 10-24cm3
Surface Tension: 84.3±3.0 dyne/cm
Molar Volume: 135.2±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) =  2.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  367.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  150.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.73E-006  (Modified Grain method)
    Subcooled liquid VP: 5.18E-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):  77.02
       log Kow used: 2.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  167.19 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.19E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.166E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.46  (KowWin est)
  Log Kaw used:  -5.766  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.226
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0414
   Biowin2 (Non-Linear Model)     :   0.0008
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0638  (months      )
   Biowin4 (Primary Survey Model) :   3.0479  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1988
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2780
 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):  0.00691 Pa (5.18E-005 mm Hg)
  Log Koa (Koawin est  ): 8.226
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000434 
       Octanol/air (Koa) model:  4.13E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0154 
       Mackay model           :  0.0336 
       Octanol/air (Koa) model:  0.00329 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.1502 E-12 cm3/molecule-sec
      Half-Life =    71.191 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0245 (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 = 1.191 (BCF = 15.51)
       log Kow used: 2.46 (estimated)

 Volatilization from Water:
    Henry LC:  4.19E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.21E+004  hours   (920.8 days)
    Half-Life from Model Lake : 2.412E+005  hours   (1.005E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.99  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.89  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       0.224           1.71e+003    1000       
   Water     15.8            1.44e+003    1000       
   Soil      83.9            2.88e+003    1000       
   Sediment  0.126           1.3e+004     0          
     Persistence Time: 2.18e+003 hr

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