ChemSpider 2D Image | 2-(4-Nitrophenoxy)-N-(tetrahydro-2-furanylmethyl)propanamide | C14H18N2O5

2-(4-Nitrophenoxy)-N-(tetrahydro-2-furanylmethyl)propanamide

  • Molecular FormulaC14H18N2O5
  • Average mass294.303 Da
  • Monoisotopic mass294.121582 Da
  • ChemSpider ID2243706

More details:

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

2-(4-Nitrophenoxy)-N-(tetrahydro-2-furanylmethyl)propanamid [German] [ACD/IUPAC Name]
2-(4-Nitrophenoxy)-N-(tetrahydro-2-furanylmethyl)propanamide [ACD/IUPAC Name]
2-(4-Nitrophénoxy)-N-(tétrahydro-2-furanylméthyl)propanamide [French] [ACD/IUPAC Name]
Propanamide, 2-(4-nitrophenoxy)-N-[(tetrahydro-2-furanyl)methyl]- [ACD/Index Name]
2-(4-nitrophenoxy)-N-(oxolan-2-ylmethyl)propanamide
2-(4-nitrophenoxy)-N-(tetrahydrofuran-2-ylmethyl)propanamide
2-(4-Nitro-phenoxy)-N-(tetrahydro-furan-2-ylmethyl)-propionamide
2-(4-NITROPHENOXY)-N-[(OXOLAN-2-YL)METHYL]PROPANAMIDE
830342-82-0 [RN]
MFCD06625075

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 544.2±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.3±3.0 kJ/mol
    Flash Point: 282.9±24.6 °C
    Index of Refraction: 1.546
    Molar Refractivity: 75.0±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.27
    ACD/LogD (pH 5.5): 1.66
    ACD/BCF (pH 5.5): 10.69
    ACD/KOC (pH 5.5): 189.73
    ACD/LogD (pH 7.4): 1.66
    ACD/BCF (pH 7.4): 10.69
    ACD/KOC (pH 7.4): 189.73
    Polar Surface Area: 93 Å2
    Polarizability: 29.7±0.5 10-24cm3
    Surface Tension: 48.9±3.0 dyne/cm
    Molar Volume: 236.9±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) =  1.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  455.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.54E-009  (Modified Grain method)
    Subcooled liquid VP: 3.66E-007 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):  159.9
       log Kow used: 1.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3638.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.99E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.584E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.79  (KowWin est)
  Log Kaw used:  -12.611  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.401
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2971
   Biowin2 (Non-Linear Model)     :   0.1026
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2582  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5875  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0760
   Biowin6 (MITI Non-Linear Model):   0.0077
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9468
 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):  4.88E-005 Pa (3.66E-007 mm Hg)
  Log Koa (Koawin est  ): 14.401
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0615 
       Octanol/air (Koa) model:  61.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.689 
       Mackay model           :  0.831 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.7247 E-12 cm3/molecule-sec
      Half-Life =     0.256 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.076 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.76 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  314.2
      Log Koc:  2.497 

 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 = 0.678 (BCF = 4.766)
       log Kow used: 1.79 (estimated)

 Volatilization from Water:
    Henry LC:  5.99E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.677E+011  hours   (6.987E+009 days)
    Half-Life from Model Lake : 1.829E+012  hours   (7.622E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.09  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       2.54e-007       6.15         1000       
   Water     27.1            900          1000       
   Soil      72.8            1.8e+003     1000       
   Sediment  0.0842          8.1e+003     0          
     Persistence Time: 1.32e+003 hr

    Click to predict properties on the Chemicalize site


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