ChemSpider 2D Image | 4-[(2E)-3-(5-Nitro-2-furyl)-2-propenoyl]-1-(3-thienylmethyl)piperazin-1-ium | C16H18N3O4S

4-[(2E)-3-(5-Nitro-2-furyl)-2-propenoyl]-1-(3-thienylmethyl)piperazin-1-ium

  • Molecular FormulaC16H18N3O4S
  • Average mass348.396 Da
  • Monoisotopic mass348.101257 Da
  • ChemSpider ID7470833

  • Charge - Charge

    Double-bond stereo - Double-bond stereo

More details:

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

4-[(2E)-3-(5-Nitro-2-furyl)-2-propenoyl]-1-(3-thienylmethyl)piperazin-1-ium [ACD/IUPAC Name]
4-[(2E)-3-(5-Nitro-2-furyl)-2-propenoyl]-1-(3-thienylmethyl)piperazin-1-ium [German] [ACD/IUPAC Name]
4-[(2E)-3-(5-Nitro-2-furyl)-2-propenoyl]-1-(3-thiénylméthyl)pipérazin-1-ium [French] [ACD/IUPAC Name]
Piperazinium, 4-[(2E)-3-(5-nitro-2-furanyl)-1-oxo-2-propen-1-yl]-1-(3-thienylmethyl)- [ACD/Index Name]

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

ZINC08050912 [DBID]

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

Density:
Boiling Point: 540.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.9±3.0 kJ/mol
Flash Point: 280.9±30.1 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.04
ACD/LogD (pH 5.5): 1.54
ACD/BCF (pH 5.5): 7.00
ACD/KOC (pH 5.5): 107.62
ACD/LogD (pH 7.4): 1.94
ACD/BCF (pH 7.4): 17.36
ACD/KOC (pH 7.4): 266.97
Polar Surface Area: 112 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) =  1.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  485.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8E-010  (Modified Grain method)
    Subcooled liquid VP: 6.54E-008 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):  76.1
       log Kow used: 1.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3078.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.38E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.805E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.80  (KowWin est)
  Log Kaw used:  -14.584  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.384
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2820
   Biowin2 (Non-Linear Model)     :   0.0186
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9529  (months      )
   Biowin4 (Primary Survey Model) :   3.1556  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3905
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1323
 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):  8.72E-006 Pa (6.54E-008 mm Hg)
  Log Koa (Koawin est  ): 16.384
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.344 
       Octanol/air (Koa) model:  5.94E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.926 
       Mackay model           :  0.965 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 168.6540 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 171.3140 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.761 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.749 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.945 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.432E+004
      Log Koc:  4.735 

 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 = 0.685 (BCF = 4.845)
       log Kow used: 1.80 (estimated)

 Volatilization from Water:
    Henry LC:  6.38E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.71E+013  hours   (7.127E+011 days)
    Half-Life from Model Lake : 1.866E+014  hours   (7.775E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.10  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.00  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       9.86e-009       1.44         1000       
   Water     27.7            1.44e+003    1000       
   Soil      72.2            2.88e+003    1000       
   Sediment  0.0886          1.3e+004     0          
     Persistence Time: 1.71e+003 hr

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