ChemSpider 2D Image | N-[3-Chloro-2-(1-piperidinyl)phenyl]-5-nitro-2-furamide | C16H16ClN3O4

N-[3-Chloro-2-(1-piperidinyl)phenyl]-5-nitro-2-furamide

  • Molecular FormulaC16H16ClN3O4
  • Average mass349.769 Da
  • Monoisotopic mass349.082947 Da
  • ChemSpider ID827896

More details:

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

2-Furancarboxamide, N-[3-chloro-2-(1-piperidinyl)phenyl]-5-nitro- [ACD/Index Name]
N-[3-Chlor-2-(1-piperidinyl)phenyl]-5-nitro-2-furamid [German] [ACD/IUPAC Name]
N-[3-Chloro-2-(1-piperidinyl)phenyl]-5-nitro-2-furamide [ACD/IUPAC Name]
N-[3-Chloro-2-(1-pipéridinyl)phényl]-5-nitro-2-furamide [French] [ACD/IUPAC Name]
N-[3-Chloro-2-(piperidin-1-yl)phenyl]-5-nitro-2-furamide
5-Nitro-furan-2-carboxylic acid (3-chloro-2-piperidin-1-yl-phenyl)-amide
712290-39-6 [RN]
AC1LIDK9
AGN-PC-0JYHH8
AKOS000462445
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00556494 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 431.0±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.7±3.0 kJ/mol
    Flash Point: 214.5±28.7 °C
    Index of Refraction: 1.643
    Molar Refractivity: 89.4±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.21
    ACD/LogD (pH 5.5): 3.90
    ACD/BCF (pH 5.5): 492.87
    ACD/KOC (pH 5.5): 2632.10
    ACD/LogD (pH 7.4): 4.07
    ACD/BCF (pH 7.4): 727.06
    ACD/KOC (pH 7.4): 3882.77
    Polar Surface Area: 91 Å2
    Polarizability: 35.4±0.5 10-24cm3
    Surface Tension: 62.8±3.0 dyne/cm
    Molar Volume: 247.2±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) =  4.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  512.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.11E-010  (Modified Grain method)
    Subcooled liquid VP: 1.3E-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):  0.7633
       log Kow used: 4.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.5496 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.85E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.693E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.12  (KowWin est)
  Log Kaw used:  -11.621  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.741
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0985
   Biowin2 (Non-Linear Model)     :   0.0024
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7410  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9868  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3283
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5002
 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):  1.73E-006 Pa (1.3E-008 mm Hg)
  Log Koa (Koawin est  ): 15.741
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.73 
       Octanol/air (Koa) model:  1.35E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.984 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.2172 E-12 cm3/molecule-sec
      Half-Life =     0.209 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.506 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8169
      Log Koc:  3.912 

 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 = 2.474 (BCF = 298.1)
       log Kow used: 4.12 (estimated)

 Volatilization from Water:
    Henry LC:  5.85E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.872E+010  hours   (7.799E+008 days)
    Half-Life from Model Lake : 2.042E+011  hours   (8.508E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              35.83  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    35.46  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       9.68e-006       5.01         1000       
   Water     3.93            4.32e+003    1000       
   Soil      93.8            8.64e+003    1000       
   Sediment  2.31            3.89e+004    0          
     Persistence Time: 8.21e+003 hr

    Click to predict properties on the Chemicalize site


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