ChemSpider 2D Image | N-(1,3-Benzothiazol-2-yl)-1-(4-chlorophenyl)methanimine | C14H9ClN2S

N-(1,3-Benzothiazol-2-yl)-1-(4-chlorophenyl)methanimine

  • Molecular FormulaC14H9ClN2S
  • Average mass272.753 Da
  • Monoisotopic mass272.017487 Da
  • ChemSpider ID798844

More details:

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

2-Benzothiazolamine, N-[(4-chlorophenyl)methylene]- [ACD/Index Name]
N-(1,3-Benzothiazol-2-yl)-1-(4-chlorophenyl)methanimine [ACD/IUPAC Name]
N-(1,3-Benzothiazol-2-yl)-1-(4-chlorophényl)méthanimine [French] [ACD/IUPAC Name]
N-(1,3-Benzothiazol-2-yl)-1-(4-chlorphenyl)methanimin [German] [ACD/IUPAC Name]

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

ZINC00500040 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 423.2±47.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 65.1±3.0 kJ/mol
Flash Point: 209.7±29.3 °C
Index of Refraction: 1.682
Molar Refractivity: 77.9±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.25
ACD/LogD (pH 5.5): 4.87
ACD/BCF (pH 5.5): 2948.94
ACD/KOC (pH 5.5): 10580.11
ACD/LogD (pH 7.4): 4.87
ACD/BCF (pH 7.4): 2965.28
ACD/KOC (pH 7.4): 10638.77
Polar Surface Area: 53 Å2
Polarizability: 30.9±0.5 10-24cm3
Surface Tension: 50.5±7.0 dyne/cm
Molar Volume: 205.7±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) =  4.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  399.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  148.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.66E-007  (Modified Grain method)
    Subcooled liquid VP: 8.41E-006 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):  6.478
       log Kow used: 4.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.4428 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.06E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.582E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.02  (KowWin est)
  Log Kaw used:  -6.684  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.704
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4353
   Biowin2 (Non-Linear Model)     :   0.0532
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3898  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2889  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0371
   Biowin6 (MITI Non-Linear Model):   0.0128
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2965
 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):  0.00112 Pa (8.41E-006 mm Hg)
  Log Koa (Koawin est  ): 10.704
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00268 
       Octanol/air (Koa) model:  0.0124 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0881 
       Mackay model           :  0.176 
       Octanol/air (Koa) model:  0.498 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.2695 E-12 cm3/molecule-sec
      Half-Life =     0.949 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.389 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.132 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.031E+005
      Log Koc:  5.308 

 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 = 2.397 (BCF = 249.4)
       log Kow used: 4.02 (estimated)

 Volatilization from Water:
    Henry LC:  5.06E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.911E+005  hours   (7962 days)
    Half-Life from Model Lake : 2.085E+006  hours   (8.687E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              30.99  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    30.66  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       0.038           22.8         1000       
   Water     11.2            900          1000       
   Soil      86              1.8e+003     1000       
   Sediment  2.77            8.1e+003     0          
     Persistence Time: 1.83e+003 hr

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