ChemSpider 2D Image | Allyl 2-{[(3,4-dichloro-1-benzothiophen-2-yl)carbonyl]amino}-4-methyl-1,3-thiazole-5-carboxylate | C17H12Cl2N2O3S2

Allyl 2-{[(3,4-dichloro-1-benzothiophen-2-yl)carbonyl]amino}-4-methyl-1,3-thiazole-5-carboxylate

  • Molecular FormulaC17H12Cl2N2O3S2
  • Average mass427.325 Da
  • Monoisotopic mass425.966644 Da
  • ChemSpider ID2398745

More details:

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

2-{[(3,4-Dichloro-1-benzothiophén-2-yl)carbonyl]amino}-4-méthyl-1,3-thiazole-5-carboxylate d'allyle [French] [ACD/IUPAC Name]
5-Thiazolecarboxylic acid, 2-[[(3,4-dichlorobenzo[b]thien-2-yl)carbonyl]amino]-4-methyl-, 2-propen-1-yl ester [ACD/Index Name]
Allyl 2-{[(3,4-dichloro-1-benzothiophen-2-yl)carbonyl]amino}-4-methyl-1,3-thiazole-5-carboxylate [ACD/IUPAC Name]
Allyl-2-{[(3,4-dichlor-1-benzothiophen-2-yl)carbonyl]amino}-4-methyl-1,3-thiazol-5-carboxylat [German] [ACD/IUPAC Name]
381200-25-5 [RN]
allyl 2-(3,4-dichlorobenzo[b]thiophene-2-carboxamido)-4-methylthiazole-5-carboxylate
prop-2-en-1-yl 2-(3,4-dichloro-1-benzothiophene-2-amido)-4-methyl-1,3-thiazole-5-carboxylate
prop-2-en-1-yl 2-{[(3,4-dichloro-1-benzothiophen-2-yl)carbonyl]amino}-4-methyl-1,3-thiazole-5-carboxylate
prop-2-enyl 2-[(3,4-dichlorobenzo[b]thiophen-2-yl)carbonylamino]-4-methyl-1,3-thiazole-5-carboxylate

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

BAS 03303223 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.703
Molar Refractivity: 108.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.20
ACD/LogD (pH 5.5): 4.11
ACD/BCF (pH 5.5): 386.78
ACD/KOC (pH 5.5): 1069.09
ACD/LogD (pH 7.4): 3.42
ACD/BCF (pH 7.4): 78.35
ACD/KOC (pH 7.4): 216.57
Polar Surface Area: 125 Å2
Polarizability: 43.2±0.5 10-24cm3
Surface Tension: 63.9±3.0 dyne/cm
Molar Volume: 280.8±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) =  5.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  586.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  253.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.26E-013  (Modified Grain method)
    Subcooled liquid VP: 1.61E-010 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):  0.01671
       log Kow used: 5.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.10817 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.36E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.770E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.96  (KowWin est)
  Log Kaw used:  -14.016  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.976
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6183
   Biowin2 (Non-Linear Model)     :   0.5641
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8528  (months      )
   Biowin4 (Primary Survey Model) :   3.2664  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0577
   Biowin6 (MITI Non-Linear Model):   0.0032
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2171
 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):  2.15E-008 Pa (1.61E-010 mm Hg)
  Log Koa (Koawin est  ): 19.976
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  140 
       Octanol/air (Koa) model:  2.32E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.1499 E-12 cm3/molecule-sec
      Half-Life =     0.323 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.872 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8716
      Log Koc:  3.940 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.083E-001  L/mol-sec
  Kb Half-Life at pH 8:      74.060  days   
  Kb Half-Life at pH 7:       2.028  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.892 (BCF = 7795)
       log Kow used: 5.96 (estimated)

 Volatilization from Water:
    Henry LC:  2.36E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.128E+012  hours   (2.137E+011 days)
    Half-Life from Model Lake : 5.595E+013  hours   (2.331E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              91.98  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.21  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       5.91e-006       5.79         1000       
   Water     2.49            1.44e+003    1000       
   Soil      51              2.88e+003    1000       
   Sediment  46.5            1.3e+004     0          
     Persistence Time: 5.16e+003 hr

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