ChemSpider 2D Image | 2-[(Z)-(4-Chloro-5H-1,2,3-dithiazol-5-ylidene)amino]-N-(4-chlorophenyl)aniline | C14H9Cl2N3S2

2-[(Z)-(4-Chloro-5H-1,2,3-dithiazol-5-ylidene)amino]-N-(4-chlorophenyl)aniline

  • Molecular FormulaC14H9Cl2N3S2
  • Average mass354.277 Da
  • Monoisotopic mass352.961487 Da
  • ChemSpider ID538907

  • Double-bond stereo - Double-bond stereo

More details:

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

1,2-Benzenediamine, N1-[(5Z)-4-chloro-5H-1,2,3-dithiazol-5-ylidene]-N2-(4-chlorophenyl)- [ACD/Index Name]
2-[(Z)-(4-Chlor-5H-1,2,3-dithiazol-5-yliden)amino]-N-(4-chlorphenyl)anilin [German] [ACD/IUPAC Name]
2-[(Z)-(4-Chloro-5H-1,2,3-dithiazol-5-ylidene)amino]-N-(4-chlorophenyl)aniline [ACD/IUPAC Name]
2-[(Z)-(4-Chloro-5H-1,2,3-dithiazol-5-ylidène)amino]-N-(4-chlorophényl)aniline [French] [ACD/IUPAC Name]
{2-[(4-chloro(1,2,3-dithiazolin-5-ylidene))azamethyl]phenyl}(4-chlorophenyl)amine
2-[(4-CHLORODITHIAZOL-5-YLIDENE)AMINO]-N-(4-CHLOROPHENYL)ANILINE
N-(4-Chloro-[1,2,3]dithiazol-5-ylidene)-N'-(4-chloro-phenyl)-benzene-1,2-diamine
N-[(5Z)-4-chloro-5H-1,2,3-dithiazol-5-ylidene]-N'-(4-chlorophenyl)benzene-1,2-diamine

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

A1967/0082693 [DBID]
ZINC03668543 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 497.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.6±3.0 kJ/mol
Flash Point: 254.9±31.5 °C
Index of Refraction: 1.729
Molar Refractivity: 93.4±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.83
ACD/LogD (pH 5.5): 5.06
ACD/BCF (pH 5.5): 4109.18
ACD/KOC (pH 5.5): 13437.46
ACD/LogD (pH 7.4): 5.06
ACD/BCF (pH 7.4): 4109.24
ACD/KOC (pH 7.4): 13437.69
Polar Surface Area: 87 Å2
Polarizability: 37.0±0.5 10-24cm3
Surface Tension: 58.0±7.0 dyne/cm
Molar Volume: 234.2±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) =  5.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  457.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.58E-009  (Modified Grain method)
    Subcooled liquid VP: 3.21E-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):  0.06223
       log Kow used: 5.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.083964 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.36E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.180E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.82  (KowWin est)
  Log Kaw used:  -6.749  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.569
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0513
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9015  (months      )
   Biowin4 (Primary Survey Model) :   2.9623  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4265
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6221
 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):  4.28E-005 Pa (3.21E-007 mm Hg)
  Log Koa (Koawin est  ): 12.569
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0701 
       Octanol/air (Koa) model:  0.91 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.717 
       Mackay model           :  0.849 
       Octanol/air (Koa) model:  0.986 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 425.0000 E-12 cm3/molecule-sec
      Half-Life =     0.025 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.120 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.783 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.909E+005
      Log Koc:  5.281 

 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 = 3.783 (BCF = 6070)
       log Kow used: 5.82 (estimated)

 Volatilization from Water:
    Henry LC:  4.36E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.528E+005  hours   (1.053E+004 days)
    Half-Life from Model Lake : 2.757E+006  hours   (1.149E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              91.21  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.45  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       0.00705         0.604        1000       
   Water     3.6             1.44e+003    1000       
   Soil      42.1            2.88e+003    1000       
   Sediment  54.3            1.3e+004     0          
     Persistence Time: 3.62e+003 hr

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