ChemSpider 2D Image | 2-Benzyl-4-(chloromethyl)-1,3-thiazole | C11H10ClNS

2-Benzyl-4-(chloromethyl)-1,3-thiazole

  • Molecular FormulaC11H10ClNS
  • Average mass223.722 Da
  • Monoisotopic mass223.022247 Da
  • ChemSpider ID2283922

More details:

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

2-Benzyl-4-(chlormethyl)-1,3-thiazol [German] [ACD/IUPAC Name]
2-Benzyl-4-(chloromethyl)-1,3-thiazole [ACD/IUPAC Name]
2-Benzyl-4-(chlorométhyl)-1,3-thiazole [French] [ACD/IUPAC Name]
36916-36-6 [RN]
Thiazole, 4-(chloromethyl)-2-(phenylmethyl)- [ACD/Index Name]
2-benzyl-4-(chloromethyl)thiazole
2-benzyl-4-chloromethylthiazole
MFCD09048737 [MDL number]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 358.9±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 58.1±3.0 kJ/mol
Flash Point: 170.9±24.6 °C
Index of Refraction: 1.606
Molar Refractivity: 61.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.08
ACD/LogD (pH 5.5): 3.28
ACD/BCF (pH 5.5): 184.54
ACD/KOC (pH 5.5): 1457.74
ACD/LogD (pH 7.4): 3.28
ACD/BCF (pH 7.4): 184.55
ACD/KOC (pH 7.4): 1457.78
Polar Surface Area: 41 Å2
Polarizability: 24.5±0.5 10-24cm3
Surface Tension: 47.6±3.0 dyne/cm
Molar Volume: 179.2±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) =  4.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  335.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  108.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.32E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000286 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):  11.45
       log Kow used: 4.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.1589 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.33E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.111E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.05  (KowWin est)
  Log Kaw used:  -5.265  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.315
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7124
   Biowin2 (Non-Linear Model)     :   0.5879
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4788  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3607  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0144
   Biowin6 (MITI Non-Linear Model):   0.0163
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3379
 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):  0.0381 Pa (0.000286 mm Hg)
  Log Koa (Koawin est  ): 9.315
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.87E-005 
       Octanol/air (Koa) model:  0.000507 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00283 
       Mackay model           :  0.00625 
       Octanol/air (Koa) model:  0.039 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.8931 E-12 cm3/molecule-sec
      Half-Life =     1.355 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.261 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00454 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.916E+004
      Log Koc:  4.282 

 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 = 2.418 (BCF = 261.8)
       log Kow used: 4.05 (estimated)

 Volatilization from Water:
    Henry LC:  1.33E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       6586  hours   (274.4 days)
    Half-Life from Model Lake : 7.197E+004  hours   (2999 days)

 Removal In Wastewater Treatment:
    Total removal:              32.40  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    32.06  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.46            32.5         1000       
   Water     13.8            900          1000       
   Soil      82              1.8e+003     1000       
   Sediment  3.67            8.1e+003     0          
     Persistence Time: 1.41e+003 hr

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