ChemSpider 2D Image | (2E)-3-(4-Bromo-5-nitro-2-furyl)-N-[2-(1-piperidinyl)ethyl]acrylamide | C14H18BrN3O4

(2E)-3-(4-Bromo-5-nitro-2-furyl)-N-[2-(1-piperidinyl)ethyl]acrylamide

  • Molecular FormulaC14H18BrN3O4
  • Average mass372.214 Da
  • Monoisotopic mass371.048065 Da
  • ChemSpider ID4943304
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-3-(4-Brom-5-nitro-2-furyl)-N-[2-(1-piperidinyl)ethyl]acrylamid [German] [ACD/IUPAC Name]
(2E)-3-(4-Bromo-5-nitro-2-furyl)-N-[2-(1-piperidinyl)ethyl]acrylamide [ACD/IUPAC Name]
(2E)-3-(4-Bromo-5-nitro-2-furyl)-N-[2-(1-pipéridinyl)éthyl]acrylamide [French] [ACD/IUPAC Name]
2-Propenamide, 3-(4-bromo-5-nitro-2-furanyl)-N-[2-(1-piperidinyl)ethyl]-, (2E)- [ACD/Index Name]
100037-00-1 [RN]
2-Propenamide,3-(4-bromo-5-nitro-2-furanyl)-N-[2-(1-piperidinyl)ethyl]-
N-(2-N-PIPERIDINYLETHYL)-SS-(5-NITRO-4-BROMO-2-FURYL)ACRYLAMIDE
N-(2-N-Piperidinylethyl)-β-(5-nitro-4-bromo-2-furyl)acrylamide
Penbfa

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 519.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.2±3.0 kJ/mol
Flash Point: 268.0±30.1 °C
Index of Refraction: 1.595
Molar Refractivity: 86.2±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.72
ACD/LogD (pH 5.5): -0.68
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.90
ACD/BCF (pH 7.4): 1.44
ACD/KOC (pH 7.4): 20.23
Polar Surface Area: 91 Å2
Polarizability: 34.2±0.5 10-24cm3
Surface Tension: 53.3±3.0 dyne/cm
Molar Volume: 253.7±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) =  2.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  490.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.38E-010  (Modified Grain method)
    Subcooled liquid VP: 4.72E-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):  15.76
       log Kow used: 2.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7471.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.18E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.672E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.42  (KowWin est)
  Log Kaw used:  -13.597  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.017
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1599
   Biowin2 (Non-Linear Model)     :   0.0025
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7620  (months      )
   Biowin4 (Primary Survey Model) :   2.9663  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1562
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8113
 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):  6.29E-006 Pa (4.72E-008 mm Hg)
  Log Koa (Koawin est  ): 16.017
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.477 
       Octanol/air (Koa) model:  2.55E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.945 
       Mackay model           :  0.974 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 135.2371 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 137.8971 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.949 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.931 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): 0.96 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.986E+004
      Log Koc:  4.298 

 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 = 1.166 (BCF = 14.65)
       log Kow used: 2.42 (estimated)

 Volatilization from Water:
    Henry LC:  6.18E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.828E+012  hours   (7.616E+010 days)
    Half-Life from Model Lake : 1.994E+013  hours   (8.308E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.89  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.79  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       9.82e-008       1.77         1000       
   Water     15.7            1.44e+003    1000       
   Soil      84.2            2.88e+003    1000       
   Sediment  0.116           1.3e+004     0          
     Persistence Time: 2.3e+003 hr




                    

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