ChemSpider 2D Image | (1Z,1'Z)-1,1'-(3,3,6,6-Tetramethyl-4,5-thiepanediylidene)dihydrazine | C10H20N4S

(1Z,1'Z)-1,1'-(3,3,6,6-Tetramethyl-4,5-thiepanediylidene)dihydrazine

  • Molecular FormulaC10H20N4S
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5264259
  • Double-bond stereo - Double-bond stereo


More details:






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

(1Z,1'Z)-1,1'-(3,3,6,6-Tetramethyl-4,5-thiepandiyliden)dihydrazin [German] [ACD/IUPAC Name]
(1Z,1'Z)-1,1'-(3,3,6,6-Tetramethyl-4,5-thiepanediylidene)dihydrazine [ACD/IUPAC Name]
(1Z,1'Z)-1,1'-(3,3,6,6-Tétraméthyl-4,5-thiépanediylidène)dihydrazine [French] [ACD/IUPAC Name]
4,5-Thiepanedione, 3,3,6,6-tetramethyl-, dihydrazone, (4Z,5Z)- [ACD/Index Name]

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

NSC666688 [DBID]

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) =  2.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  331.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  121.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.98E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000362 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):  171.4
       log Kow used: 2.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17181 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.25E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.977E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.64  (KowWin est)
  Log Kaw used:  -8.668  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.308
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2710
   Biowin2 (Non-Linear Model)     :   0.0246
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2703  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2114  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2091
   Biowin6 (MITI Non-Linear Model):   0.0619
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3907
 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):  0.0483 Pa (0.000362 mm Hg)
  Log Koa (Koawin est  ): 11.308
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.22E-005 
       Octanol/air (Koa) model:  0.0499 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00224 
       Mackay model           :  0.00495 
       Octanol/air (Koa) model:  0.8 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.2907 E-12 cm3/molecule-sec
      Half-Life =     0.527 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.326 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00359 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.841E+004
      Log Koc:  4.265 

 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 = 1.336 (BCF = 21.67)
       log Kow used: 2.64 (estimated)

 Volatilization from Water:
    Henry LC:  5.25E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.685E+007  hours   (7.022E+005 days)
    Half-Life from Model Lake : 1.838E+008  hours   (7.66E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               3.56  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.46  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       0.000423        12.7         1000       
   Water     14.8            900          1000       
   Soil      85              1.8e+003     1000       
   Sediment  0.158           8.1e+003     0          
     Persistence Time: 1.69e+003 hr




                    

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