ChemSpider 2D Image | N-[(1Z)-1-(4-Bromophenyl)-3-oxo-3-(1-pyrrolidinyl)-1-propen-2-yl]-2-thiophenecarboxamide | C18H17BrN2O2S

N-[(1Z)-1-(4-Bromophenyl)-3-oxo-3-(1-pyrrolidinyl)-1-propen-2-yl]-2-thiophenecarboxamide

  • Molecular FormulaC18H17BrN2O2S
  • Average mass405.309 Da
  • Monoisotopic mass404.019409 Da
  • ChemSpider ID4690506

  • Double-bond stereo - Double-bond stereo

More details:

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

2-Thiophenecarboxamide, N-[(Z)-2-(4-bromophenyl)-1-(1-pyrrolidinylcarbonyl)ethenyl]- [ACD/Index Name]
N-[(1Z)-1-(4-Bromophenyl)-3-oxo-3-(1-pyrrolidinyl)-1-propen-2-yl]-2-thiophenecarboxamide [ACD/IUPAC Name]
N-[(1Z)-1-(4-Bromophényl)-3-oxo-3-(1-pyrrolidinyl)-1-propén-2-yl]-2-thiophènecarboxamide [French] [ACD/IUPAC Name]
N-[(1Z)-1-(4-Bromophenyl)-3-oxo-3-(pyrrolidin-1-yl)prop-1-en-2-yl]thiophene-2-carboxamide
N-[(1Z)-1-(4-Bromphenyl)-3-oxo-3-(1-pyrrolidinyl)-1-propen-2-yl]-2-thiophencarboxamid [German] [ACD/IUPAC Name]
332867-58-0 [RN]
AC1NY4AV
AKOS000659731
CHEMBL1498255
HMS2666N14
More...

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

BAS 01851032 [DBID]
ZINC04811955 [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: 651.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 96.1±3.0 kJ/mol
Flash Point: 348.1±31.5 °C
Index of Refraction: 1.672
Molar Refractivity: 101.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.93
ACD/LogD (pH 5.5): 3.23
ACD/BCF (pH 5.5): 168.59
ACD/KOC (pH 5.5): 1366.40
ACD/LogD (pH 7.4): 3.23
ACD/BCF (pH 7.4): 168.52
ACD/KOC (pH 7.4): 1365.84
Polar Surface Area: 78 Å2
Polarizability: 40.1±0.5 10-24cm3
Surface Tension: 60.5±3.0 dyne/cm
Molar Volume: 270.1±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) =  4.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  558.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.13E-012  (Modified Grain method)
    Subcooled liquid VP: 8.71E-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):  0.6576
       log Kow used: 4.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  113.74 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.34E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.349E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.26  (KowWin est)
  Log Kaw used:  -10.418  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.678
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8645
   Biowin2 (Non-Linear Model)     :   0.7227
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0591  (months      )
   Biowin4 (Primary Survey Model) :   3.5203  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0690
   Biowin6 (MITI Non-Linear Model):   0.0165
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5213
 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):  1.16E-007 Pa (8.71E-010 mm Hg)
  Log Koa (Koawin est  ): 14.678
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  25.8 
       Octanol/air (Koa) model:  117 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.4282 E-12 cm3/molecule-sec
      Half-Life =     0.190 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.275 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.655E+004
      Log Koc:  4.424 

 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 = 2.578 (BCF = 378.1)
       log Kow used: 4.26 (estimated)

 Volatilization from Water:
    Henry LC:  9.34E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.262E+009  hours   (5.258E+007 days)
    Half-Life from Model Lake : 1.377E+010  hours   (5.736E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              43.12  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    42.69  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       0.00633         3.38         1000       
   Water     8.45            1.44e+003    1000       
   Soil      86.8            2.88e+003    1000       
   Sediment  4.75            1.3e+004     0          
     Persistence Time: 2.85e+003 hr

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