ChemSpider 2D Image | (2Z,3Z)-N,N'-Bis(2,6-dimethylphenyl)-1,4-dithiane-2,3-diimine | C20H22N2S2

(2Z,3Z)-N,N'-Bis(2,6-dimethylphenyl)-1,4-dithiane-2,3-diimine

  • Molecular FormulaC20H22N2S2
  • Average mass354.532 Da
  • Monoisotopic mass354.122437 Da
  • ChemSpider ID9170600

  • Double-bond stereo - Double-bond stereo

More details:

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

(2Z,3Z)-N,N'-Bis(2,6-dimethylphenyl)-1,4-dithian-2,3-diimin [German] [ACD/IUPAC Name]
(2Z,3Z)-N,N'-Bis(2,6-dimethylphenyl)-1,4-dithiane-2,3-diimine [ACD/IUPAC Name]
(2Z,3Z)-N,N'-Bis(2,6-diméthylphényl)-1,4-dithiane-2,3-diimine [French] [ACD/IUPAC Name]
Benzenamine, N,N'-1,4-dithiane-2,3-diylidenebis[2,6-dimethyl- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 535.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 78.2±3.0 kJ/mol
Flash Point: 277.8±32.9 °C
Index of Refraction: 1.629
Molar Refractivity: 108.1±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 6.03
ACD/LogD (pH 5.5): 5.75
ACD/BCF (pH 5.5): 13741.70
ACD/KOC (pH 5.5): 31885.66
ACD/LogD (pH 7.4): 5.75
ACD/BCF (pH 7.4): 13741.93
ACD/KOC (pH 7.4): 31886.18
Polar Surface Area: 75 Å2
Polarizability: 42.8±0.5 10-24cm3
Surface Tension: 41.3±7.0 dyne/cm
Molar Volume: 303.9±7.0 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) =  6.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  465.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.39E-009  (Modified Grain method)
    Subcooled liquid VP: 2.02E-007 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):  0.008398
       log Kow used: 6.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.019447 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.99E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.883E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.84  (KowWin est)
  Log Kaw used:  -7.090  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.930
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7974
   Biowin2 (Non-Linear Model)     :   0.5702
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1163  (months      )
   Biowin4 (Primary Survey Model) :   3.0621  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0880
   Biowin6 (MITI Non-Linear Model):   0.0050
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4636
 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):  2.69E-005 Pa (2.02E-007 mm Hg)
  Log Koa (Koawin est  ): 13.930
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.111 
       Octanol/air (Koa) model:  20.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.801 
       Mackay model           :  0.899 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.0204 E-12 cm3/molecule-sec
      Half-Life =     0.210 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.516 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.85 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.879E+006
      Log Koc:  6.769 

 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 = 4.566 (BCF = 3.682e+004)
       log Kow used: 6.84 (estimated)

 Volatilization from Water:
    Henry LC:  1.99E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.54E+005  hours   (2.308E+004 days)
    Half-Life from Model Lake : 6.044E+006  hours   (2.518E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.76  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.98  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       0.0172          5.03         1000       
   Water     1.46            1.44e+003    1000       
   Soil      39.1            2.88e+003    1000       
   Sediment  59.4            1.3e+004     0          
     Persistence Time: 5.41e+003 hr

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