ChemSpider 2D Image | (3E)-3-(1,3-Benzothiazol-2-yl)-4-(5-cyano-1,2-dimethyl-1H-pyrrol-3-yl)-3-butenoate | C18H14N3O2S

(3E)-3-(1,3-Benzothiazol-2-yl)-4-(5-cyano-1,2-dimethyl-1H-pyrrol-3-yl)-3-butenoate

  • Molecular FormulaC18H14N3O2S
  • Average mass336.388 Da
  • Monoisotopic mass336.081207 Da
  • ChemSpider ID6166524

  • Charge - Charge

    Double-bond stereo - Double-bond stereo

More details:

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

(3E)-3-(1,3-Benzothiazol-2-yl)-4-(5-cyan-1,2-dimethyl-1H-pyrrol-3-yl)-3-butenoat [German] [ACD/IUPAC Name]
(3E)-3-(1,3-Benzothiazol-2-yl)-4-(5-cyano-1,2-dimethyl-1H-pyrrol-3-yl)-3-butenoate [ACD/IUPAC Name]
(3E)-3-(1,3-Benzothiazol-2-yl)-4-(5-cyano-1,2-diméthyl-1H-pyrrol-3-yl)-3-buténoate [French] [ACD/IUPAC Name]
2-Benzothiazolepropanoic acid, β-[(5-cyano-1,2-dimethyl-1H-pyrrol-3-yl)methylene]-, ion(1-), (βE)- [ACD/Index Name]

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

ZINC06047531 [DBID]

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

Density:
Boiling Point: 586.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 92.1±3.0 kJ/mol
Flash Point: 308.6±32.9 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.48
ACD/LogD (pH 5.5): 1.50
ACD/BCF (pH 5.5): 3.06
ACD/KOC (pH 5.5): 24.39
ACD/LogD (pH 7.4): -0.14
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 110 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  531.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.02E-011  (Modified Grain method)
    Subcooled liquid VP: 4.46E-009 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):  3.605
       log Kow used: 4.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.8333 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.84E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.719E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.03  (KowWin est)
  Log Kaw used:  -14.804  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.834
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0213
   Biowin2 (Non-Linear Model)     :   0.9834
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6609  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6128  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0998
   Biowin6 (MITI Non-Linear Model):   0.0114
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0468
 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):  5.95E-007 Pa (4.46E-009 mm Hg)
  Log Koa (Koawin est  ): 18.834
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.04 
       Octanol/air (Koa) model:  1.67E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 111.5684 E-12 cm3/molecule-sec
      Half-Life =     0.096 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.150 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   163.799988 E-17 cm3/molecule-sec
      Half-Life =     0.007 Days (at 7E11 mol/cm3)
      Half-Life =     10.075 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.818E+004
      Log Koc:  4.260 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 4.03 (estimated)

 Volatilization from Water:
    Henry LC:  3.84E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.801E+013  hours   (1.167E+012 days)
    Half-Life from Model Lake : 3.055E+014  hours   (1.273E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              31.45  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    31.12  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       8.3e-008        0.156        1000       
   Water     10.9            900          1000       
   Soil      86.3            1.8e+003     1000       
   Sediment  2.76            8.1e+003     0          
     Persistence Time: 1.89e+003 hr

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