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ChemSpider 2D Image | cloprothiazole | C7H10ClNS

cloprothiazole

  • Molecular FormulaC7H10ClNS
  • Average mass175.679 Da
  • Monoisotopic mass175.022247 Da
  • ChemSpider ID64724

More details:

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

229-286-7 [EINECS]
5-(3-Chloropropyl)-4-methyl-1,3-thiazole [ACD/IUPAC Name]
5-(3-Chloropropyl)-4-méthyl-1,3-thiazole [French] [ACD/IUPAC Name]
5-(3-chloropropyl)-4-methylthiazole
5-(3-Chlorpropyl)-4-methyl-1,3-thiazol [German] [ACD/IUPAC Name]
6469-36-9 [RN]
cloprothiazole [INN]
cloprothiazole [French] [INN]
cloprothiazolum [Latin] [INN]
cloprotiazol [Spanish] [INN]
More...

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

2572 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 264.2±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.2±3.0 kJ/mol
Flash Point: 113.6±23.2 °C
Index of Refraction: 1.537
Molar Refractivity: 46.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.23
ACD/LogD (pH 5.5): 2.53
ACD/BCF (pH 5.5): 49.57
ACD/KOC (pH 5.5): 567.59
ACD/LogD (pH 7.4): 2.54
ACD/BCF (pH 7.4): 49.99
ACD/KOC (pH 7.4): 572.32
Polar Surface Area: 41 Å2
Polarizability: 18.5±0.5 10-24cm3
Surface Tension: 40.9±3.0 dyne/cm
Molar Volume: 149.1±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) =  3.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  258.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  63.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00738  (Modified Grain method)
    Subcooled liquid VP: 0.0169 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):  83.8
       log Kow used: 3.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  129.07 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.90E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.036E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.32  (KowWin est)
  Log Kaw used:  -3.926  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.246
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6619
   Biowin2 (Non-Linear Model)     :   0.4540
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4881  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3566  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2834
   Biowin6 (MITI Non-Linear Model):   0.1168
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2844
 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):  2.25 Pa (0.0169 mm Hg)
  Log Koa (Koawin est  ): 7.246
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.33E-006 
       Octanol/air (Koa) model:  4.33E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.81E-005 
       Mackay model           :  0.000106 
       Octanol/air (Koa) model:  0.000346 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.2258 E-12 cm3/molecule-sec
      Half-Life =     2.531 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    30.373 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.73E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1579
      Log Koc:  3.198 

 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 = 1.859 (BCF = 72.33)
       log Kow used: 3.32 (estimated)

 Volatilization from Water:
    Henry LC:  2.9E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      268.9  hours   (11.21 days)
    Half-Life from Model Lake :       3045  hours   (126.9 days)

 Removal In Wastewater Treatment:
    Total removal:               9.68  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.38  percent
    Total to Air:                0.15  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.38            60.7         1000       
   Water     18              900          1000       
   Soil      79.8            1.8e+003     1000       
   Sediment  0.854           8.1e+003     0          
     Persistence Time: 1.08e+003 hr

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