ChemSpider 2D Image | Ethyl (2Z)-3-(4-bromo-5-methyl-2-thienyl)-2-cyanoacrylate | C11H10BrNO2S

Ethyl (2Z)-3-(4-bromo-5-methyl-2-thienyl)-2-cyanoacrylate

  • Molecular FormulaC11H10BrNO2S
  • Average mass300.172 Da
  • Monoisotopic mass298.961548 Da
  • ChemSpider ID4546872

  • Double-bond stereo - Double-bond stereo

More details:

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

(2Z)-3-(4-Bromo-5-méthyl-2-thiényl)-2-cyanoacrylate d'éthyle [French] [ACD/IUPAC Name]
2-Propenoic acid, 3-(4-bromo-5-methyl-2-thienyl)-2-cyano-, ethyl ester, (2Z)- [ACD/Index Name]
Ethyl (2Z)-3-(4-bromo-5-methyl-2-thienyl)-2-cyanoacrylate [ACD/IUPAC Name]
Ethyl-(2Z)-3-(4-brom-5-methyl-2-thienyl)-2-cyanacrylat [German] [ACD/IUPAC Name]
3-(4-Bromo-5-methyl-thiophen-2-yl)-2-cyano-acrylic acid ethyl ester
ethyl (2Z)-3-(4-bromo-5-methylthiophen-2-yl)-2-cyanoprop-2-enoate

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

BAS 00673247 [DBID]
ZINC04832986 [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: 398.0±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.9±3.0 kJ/mol
Flash Point: 194.5±27.9 °C
Index of Refraction: 1.606
Molar Refractivity: 68.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.42
ACD/LogD (pH 5.5): 3.51
ACD/BCF (pH 5.5): 274.83
ACD/KOC (pH 5.5): 1938.62
ACD/LogD (pH 7.4): 3.51
ACD/BCF (pH 7.4): 274.83
ACD/KOC (pH 7.4): 1938.62
Polar Surface Area: 78 Å2
Polarizability: 27.1±0.5 10-24cm3
Surface Tension: 50.8±3.0 dyne/cm
Molar Volume: 198.5±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) =  4.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  377.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  135.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.31E-006  (Modified Grain method)
    Subcooled liquid VP: 2.94E-005 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):  1.404
       log Kow used: 4.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  253.38 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Allylic/Vinyl Nitriles
       Thiophenes

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.93E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.498E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.30  (KowWin est)
  Log Kaw used:  -6.922  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.222
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0302
   Biowin2 (Non-Linear Model)     :   0.9983
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3828  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3564  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5070
   Biowin6 (MITI Non-Linear Model):   0.2587
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4136
 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):  0.00392 Pa (2.94E-005 mm Hg)
  Log Koa (Koawin est  ): 11.222
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000765 
       Octanol/air (Koa) model:  0.0409 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0269 
       Mackay model           :  0.0577 
       Octanol/air (Koa) model:  0.766 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.5781 E-12 cm3/molecule-sec
      Half-Life =     0.788 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.453 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.105000 E-17 cm3/molecule-sec
      Half-Life =    10.914 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.0423 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  418.9
      Log Koc:  2.622 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.954E-003  L/mol-sec
  Kb Half-Life at pH 8:      11.238  years  
  Kb Half-Life at pH 7:     112.381  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.614 (BCF = 411.3)
       log Kow used: 4.30 (estimated)

 Volatilization from Water:
    Henry LC:  2.93E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.462E+005  hours   (1.443E+004 days)
    Half-Life from Model Lake : 3.777E+006  hours   (1.574E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              45.27  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    44.83  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       0.0204          17.6         1000       
   Water     10.7            900          1000       
   Soil      84.3            1.8e+003     1000       
   Sediment  5.05            8.1e+003     0          
     Persistence Time: 1.89e+003 hr

Click to predict properties on the Chemicalize site


Advertisement