ChemSpider 2D Image | 2-Methylimino-3-(2,6-dichlorophenyl)-4-methylthiazolidine | C11H12Cl2N2S

2-Methylimino-3-(2,6-dichlorophenyl)-4-methylthiazolidine

  • Molecular FormulaC11H12Cl2N2S
  • Average mass275.197 Da
  • Monoisotopic mass274.009827 Da
  • ChemSpider ID20100374

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-(2,6-Dichlorophenyl)-N,4-dimethyl-1,3-thiazolidin-2-imine [ACD/IUPAC Name]
(2E)-3-(2,6-Dichlorophényl)-N,4-diméthyl-1,3-thiazolidin-2-imine [French] [ACD/IUPAC Name]
(2E)-3-(2,6-Dichlorphenyl)-N,4-dimethyl-1,3-thiazolidin-2-imin [German] [ACD/IUPAC Name]
2-Methylimino-3-(2,6-dichlorophenyl)-4-methylthiazolidine
Methanamine, N-(3-(2,6-dichlorophenyl)-4-methyl-2-thiazolidinylidene)-
Methanamine, N-[(2E)-3-(2,6-dichlorophenyl)-4-methyl-2-thiazolidinylidene]- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 362.8±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.9±3.0 kJ/mol
Flash Point: 173.2±30.7 °C
Index of Refraction: 1.639
Molar Refractivity: 71.8±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.16
ACD/LogD (pH 5.5): 2.87
ACD/BCF (pH 5.5): 53.20
ACD/KOC (pH 5.5): 325.93
ACD/LogD (pH 7.4): 3.75
ACD/BCF (pH 7.4): 409.52
ACD/KOC (pH 7.4): 2509.01
Polar Surface Area: 41 Å2
Polarizability: 28.5±0.5 10-24cm3
Surface Tension: 44.5±7.0 dyne/cm
Molar Volume: 199.6±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) =  5.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  346.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  122.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.72E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000161 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):  0.6391
       log Kow used: 5.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.7244 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.93E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.745E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.18  (KowWin est)
  Log Kaw used:  -6.103  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.283
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2517
   Biowin2 (Non-Linear Model)     :   0.0072
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1778  (months      )
   Biowin4 (Primary Survey Model) :   3.1200  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0366
   Biowin6 (MITI Non-Linear Model):   0.0047
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4945
 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):  0.0215 Pa (0.000161 mm Hg)
  Log Koa (Koawin est  ): 11.283
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00014 
       Octanol/air (Koa) model:  0.0471 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00502 
       Mackay model           :  0.0111 
       Octanol/air (Koa) model:  0.79 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.4342 E-12 cm3/molecule-sec
      Half-Life =     0.311 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.727 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00804 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4615
      Log Koc:  3.664 

 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 = 3.291 (BCF = 1955)
       log Kow used: 5.18 (estimated)

 Volatilization from Water:
    Henry LC:  1.93E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.033E+004  hours   (2097 days)
    Half-Life from Model Lake : 5.492E+005  hours   (2.288E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              82.65  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.94  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       0.0455          7.45         1000       
   Water     6.18            1.44e+003    1000       
   Soil      66              2.88e+003    1000       
   Sediment  27.8            1.3e+004     0          
     Persistence Time: 3.15e+003 hr

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