ChemSpider 2D Image | DL1225000 | C7H5ClN2S

DL1225000

  • Molecular FormulaC7H5ClN2S
  • Average mass184.646 Da
  • Monoisotopic mass183.986191 Da
  • ChemSpider ID27756

More details:

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

4-Chloro-2-benzothiazolamine
19952-47-7 [RN]
243-439-5 [EINECS]
2-Amino-4-chlorobenzothiazole
2-Benzothiazolamine, 4-chloro- [ACD/Index Name]
4-Chlor-1,3-benzothiazol-2-amin [German] [ACD/IUPAC Name]
4-Chloro-1,3-benzothiazol-2-amine [ACD/IUPAC Name]
4-Chloro-1,3-benzothiazol-2-amine [French] [ACD/IUPAC Name]
DL1225000
[19952-47-7] [RN]
More...

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

MFCD00005791 [DBID]
133434_ALDRICH [DBID]
BRN 0136784 [DBID]
CCRIS 4693 [DBID]
MFCD00035186 [DBID]
NCGC00091638-01 [DBID]
NSC44404 [DBID]
ZINC00119425 [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: 344.3±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 58.8±3.0 kJ/mol
Flash Point: 162.0±25.7 °C
Index of Refraction: 1.763
Molar Refractivity: 49.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.49
ACD/LogD (pH 5.5): 2.61
ACD/BCF (pH 5.5): 57.12
ACD/KOC (pH 5.5): 629.61
ACD/LogD (pH 7.4): 2.61
ACD/BCF (pH 7.4): 57.15
ACD/KOC (pH 7.4): 629.88
Polar Surface Area: 67 Å2
Polarizability: 19.7±0.5 10-24cm3
Surface Tension: 71.3±3.0 dyne/cm
Molar Volume: 120.5±3.0 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) =  2.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  329.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  119.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.72E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000413 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):  287.1
       log Kow used: 2.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2440.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.79E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.994E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.65  (KowWin est)
  Log Kaw used:  -8.398  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.048
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2435
   Biowin2 (Non-Linear Model)     :   0.0283
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4496  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3076  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0360
   Biowin6 (MITI Non-Linear Model):   0.0200
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1303
 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):  0.0551 Pa (0.000413 mm Hg)
  Log Koa (Koawin est  ): 11.048
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.45E-005 
       Octanol/air (Koa) model:  0.0274 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00196 
       Mackay model           :  0.00434 
       Octanol/air (Koa) model:  0.687 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.1709 E-12 cm3/molecule-sec
      Half-Life =     0.355 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.254 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00315 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2668
      Log Koc:  3.426 

 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 = 1.338 (BCF = 21.77)
       log Kow used: 2.65 (estimated)

 Volatilization from Water:
    Henry LC:  9.79E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.126E+006  hours   (3.386E+005 days)
    Half-Life from Model Lake : 8.865E+007  hours   (3.694E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               3.60  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.50  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       0.000787        8.51         1000       
   Water     14.8            900          1000       
   Soil      85.1            1.8e+003     1000       
   Sediment  0.161           8.1e+003     0          
     Persistence Time: 1.7e+003 hr

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