ChemSpider 2D Image | 4-Chloro-1,2lambda~4~,3,5-dithiadiazol-1-yl | CClN2S2

4-Chloro-1,2λ4,3,5-dithiadiazol-1-yl

  • Molecular FormulaCClN2S2
  • Average mass139.607 Da
  • Monoisotopic mass138.919144 Da
  • ChemSpider ID128373

More details:

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

1λ4-1,2,3,5-Dithiadiazol-1-yl, 4-chloro- [ACD/Index Name]
4-Chlor-1,2λ4,3,5-dithiadiazol-1-yl [German] [ACD/IUPAC Name]
4-Chloro-1,2λ4,3,5-dithiadiazol-1-yl [ACD/IUPAC Name]
4-Chloro-1,2λ4,3,5-dithiadiazol-1-yl [French] [ACD/IUPAC Name]
1,2,3,5-Dithiadiazolyl radical, 4-chloro-
118436-67-2 [RN]

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

No predicted properties have been calculated for this compound.

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  206.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  51.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.136  (Modified Grain method)
    Subcooled liquid VP: 0.237 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):  1448
       log Kow used: 2.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  861.43 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.738E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5692
   Biowin2 (Non-Linear Model)     :   0.3014
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7153  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5443  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2949
   Biowin6 (MITI Non-Linear Model):   0.1022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8214
 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):  31.6 Pa (0.237 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.49E-008 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.43E-006 
       Mackay model           :  7.59E-006 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 225.0000 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.570 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.51E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  145.3
      Log Koc:  2.162 

 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 = 0.886 (BCF = 7.699)
       log Kow used: 2.06 (estimated)

 Volatilization from Water:
    Henry LC:  1.74E-005 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River:      41.16  hours   (1.715 days)
    Half-Life from Model Lake :      548.5  hours   (22.85 days)

 Removal In Wastewater Treatment:
    Total removal:               3.24  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.19  percent
    Total to Air:                0.95  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0906          1.14         1000       
   Water     29.7            900          1000       
   Soil      70.1            1.8e+003     1000       
   Sediment  0.123           8.1e+003     0          
     Persistence Time: 738 hr

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