ChemSpider 2D Image | 2-[4-(Chloromethyl)-1,3-thiazol-2-yl]pyridine | C9H7ClN2S

2-[4-(Chloromethyl)-1,3-thiazol-2-yl]pyridine

  • Molecular FormulaC9H7ClN2S
  • Average mass210.683 Da
  • Monoisotopic mass210.001846 Da
  • ChemSpider ID1589260

More details:

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

2-[4-(Chlormethyl)-1,3-thiazol-2-yl]pyridin [German] [ACD/IUPAC Name]
2-[4-(Chloromethyl)-1,3-thiazol-2-yl]pyridine [ACD/IUPAC Name]
2-[4-(Chlorométhyl)-1,3-thiazol-2-yl]pyridine [French] [ACD/IUPAC Name]
Pyridine, 2-[4-(chloromethyl)-2-thiazolyl]- [ACD/Index Name]
2-[4-(Azepane-1-sulfonyl)-2-nitro-phenylamino]-4-methyl-pentanoic acid
342025-41-6 [RN]
MFCD06336996 [MDL number]

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

ZINC02656403 [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: 378.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.2±3.0 kJ/mol
Flash Point: 182.7±28.7 °C
Index of Refraction: 1.614
Molar Refractivity: 55.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.43
ACD/LogD (pH 5.5): 2.78
ACD/BCF (pH 5.5): 76.62
ACD/KOC (pH 5.5): 777.03
ACD/LogD (pH 7.4): 2.78
ACD/BCF (pH 7.4): 76.63
ACD/KOC (pH 7.4): 777.05
Polar Surface Area: 54 Å2
Polarizability: 21.9±0.5 10-24cm3
Surface Tension: 53.1±3.0 dyne/cm
Molar Volume: 158.3±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) =  2.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  343.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  124.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.87E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000184 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):  364.8
       log Kow used: 2.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4238.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.50E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.421E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.37  (KowWin est)
  Log Kaw used:  -8.212  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.582
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3813
   Biowin2 (Non-Linear Model)     :   0.0301
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3462  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4244  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0383
   Biowin6 (MITI Non-Linear Model):   0.0151
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9780
 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):  0.0245 Pa (0.000184 mm Hg)
  Log Koa (Koawin est  ): 10.582
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000122 
       Octanol/air (Koa) model:  0.00938 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0044 
       Mackay model           :  0.00969 
       Octanol/air (Koa) model:  0.429 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.0292 E-12 cm3/molecule-sec
      Half-Life =     5.271 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    63.253 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00704 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2115
      Log Koc:  3.325 

 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 = 1.125 (BCF = 13.33)
       log Kow used: 2.37 (estimated)

 Volatilization from Water:
    Henry LC:  1.5E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.665E+006  hours   (2.361E+005 days)
    Half-Life from Model Lake : 6.181E+007  hours   (2.575E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.78  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.68  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       0.00129         127          1000       
   Water     17.4            900          1000       
   Soil      82.4            1.8e+003     1000       
   Sediment  0.114           8.1e+003     0          
     Persistence Time: 1.6e+003 hr

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