ChemSpider 2D Image | 6-chloro-4-[2-(3,5-dichlorophenyl)hydrazono]-2-methyl-1,2,3,4-tetrahydro-1lambda~6~-benzothiine-1,1-dione | C16H13Cl3N2O2S

6-chloro-4-[2-(3,5-dichlorophenyl)hydrazono]-2-methyl-1,2,3,4-tetrahydro-1λ6-benzothiine-1,1-dione

  • Molecular FormulaC16H13Cl3N2O2S
  • Average mass403.711 Da
  • Monoisotopic mass401.976318 Da
  • ChemSpider ID4756662

  • Double-bond stereo - Double-bond stereo

More details:

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

(1E)-1-(6-Chlor-2-methyl-1,1-dioxido-2,3-dihydro-4H-thiochromen-4-yliden)-2-(3,5-dichlorphenyl)hydrazin [German] [ACD/IUPAC Name]
(1E)-1-(6-Chloro-2-methyl-1,1-dioxido-2,3-dihydro-4H-thiochromen-4-ylidene)-2-(3,5-dichlorophenyl)hydrazine [ACD/IUPAC Name]
(1E)-1-(6-Chloro-2-méthyl-1,1-dioxydo-2,3-dihydro-4H-thiochromén-4-ylidène)-2-(3,5-dichlorophényl)hydrazine [French] [ACD/IUPAC Name]
4H-1-Benzothiopyran-4-one, 6-chloro-2,3-dihydro-2-methyl-, 2-(3,5-dichlorophenyl)hydrazone, 1,1-dioxide, (4E)- [ACD/Index Name]
6-chloro-4-[2-(3,5-dichlorophenyl)hydrazono]-2-methyl-1,2,3,4-tetrahydro-1λ6-benzothiine-1,1-dione
3,5-DICHLORO-N-[(6-CHLORO-2-METHYL-1,1-DIOXO-2,3-DIHYDROTHIOCHROMEN-4-YLIDENE)AMINO]ANILINE

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

Density: 1.5±0.1 g/cm3
Boiling Point: 569.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.4±3.0 kJ/mol
Flash Point: 298.2±32.9 °C
Index of Refraction: 1.674
Molar Refractivity: 98.1±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.87
ACD/LogD (pH 5.5): 4.86
ACD/BCF (pH 5.5): 2889.87
ACD/KOC (pH 5.5): 10444.58
ACD/LogD (pH 7.4): 4.86
ACD/BCF (pH 7.4): 2889.56
ACD/KOC (pH 7.4): 10443.48
Polar Surface Area: 67 Å2
Polarizability: 38.9±0.5 10-24cm3
Surface Tension: 53.6±7.0 dyne/cm
Molar Volume: 261.4±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) =  5.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  493.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.32E-010  (Modified Grain method)
    Subcooled liquid VP: 3.94E-008 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):  0.1123
       log Kow used: 5.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.40752 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.01E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.043E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.17  (KowWin est)
  Log Kaw used:  -8.910  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.080
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0081
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6872  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7693  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3885
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1034
 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):  5.25E-006 Pa (3.94E-008 mm Hg)
  Log Koa (Koawin est  ): 14.080
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.571 
       Octanol/air (Koa) model:  29.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.954 
       Mackay model           :  0.979 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.9484 E-12 cm3/molecule-sec
      Half-Life =     0.255 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.060 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.966 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.979E+004
      Log Koc:  4.844 

 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 = 3.279 (BCF = 1900)
       log Kow used: 5.17 (estimated)

 Volatilization from Water:
    Henry LC:  3.01E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.908E+007  hours   (1.628E+006 days)
    Half-Life from Model Lake : 4.264E+008  hours   (1.776E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              82.41  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.70  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       0.00127         6.12         1000       
   Water     2.64            4.32e+003    1000       
   Soil      78.8            8.64e+003    1000       
   Sediment  18.5            3.89e+004    0          
     Persistence Time: 9.77e+003 hr

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