ChemSpider 2D Image | N-(2-Fluoro-5-nitrophenyl)-4-(2-phenoxyethoxy)benzamide | C21H17FN2O5

N-(2-Fluoro-5-nitrophenyl)-4-(2-phenoxyethoxy)benzamide

  • Molecular FormulaC21H17FN2O5
  • Average mass396.368 Da
  • Monoisotopic mass396.112152 Da
  • ChemSpider ID4134136

More details:

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

Benzamide, N-(2-fluoro-5-nitrophenyl)-4-(2-phenoxyethoxy)- [ACD/Index Name]
N-(2-Fluor-5-nitrophenyl)-4-(2-phenoxyethoxy)benzamid [German] [ACD/IUPAC Name]
N-(2-Fluoro-5-nitrophenyl)-4-(2-phenoxyethoxy)benzamide [ACD/IUPAC Name]
N-(2-Fluoro-5-nitrophényl)-4-(2-phénoxyéthoxy)benzamide [French] [ACD/IUPAC Name]
881559-00-8 [RN]
MFCD07141620
N-(2-fluoro-5-nitrophenyl)[4-(2-phenoxyethoxy)phenyl]carboxamide
N-(2-Fluoro-5-nitro-phenyl)-4-(2-phenoxy-ethoxy)-benzamide

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

ZINC08105404 [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: 500.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.0±3.0 kJ/mol
    Flash Point: 256.7±30.1 °C
    Index of Refraction: 1.634
    Molar Refractivity: 104.9±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.56
    ACD/LogD (pH 5.5): 4.57
    ACD/BCF (pH 5.5): 1742.37
    ACD/KOC (pH 5.5): 7271.19
    ACD/LogD (pH 7.4): 4.57
    ACD/BCF (pH 7.4): 1742.29
    ACD/KOC (pH 7.4): 7270.86
    Polar Surface Area: 93 Å2
    Polarizability: 41.6±0.5 10-24cm3
    Surface Tension: 54.8±3.0 dyne/cm
    Molar Volume: 293.3±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) =  4.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  562.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.02E-012  (Modified Grain method)
    Subcooled liquid VP: 6.75E-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):  0.1308
       log Kow used: 4.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.021417 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.91E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.204E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.69  (KowWin est)
  Log Kaw used:  -13.107  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.797
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0459
   Biowin2 (Non-Linear Model)     :   0.0013
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5983  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.5455  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0772
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4648
 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):  9E-008 Pa (6.75E-010 mm Hg)
  Log Koa (Koawin est  ): 17.797
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  33.3 
       Octanol/air (Koa) model:  1.54E+005 
   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 =  55.4887 E-12 cm3/molecule-sec
      Half-Life =     0.193 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.313 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1.534E+004
      Log Koc:  4.186 

 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 = 2.908 (BCF = 809.6)
       log Kow used: 4.69 (estimated)

 Volatilization from Water:
    Henry LC:  1.91E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.103E+011  hours   (2.543E+010 days)
    Half-Life from Model Lake : 6.658E+012  hours   (2.774E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              65.52  percent
    Total biodegradation:        0.59  percent
    Total sludge adsorption:    64.93  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       6.27e-006       4.63         1000       
   Water     3.36            4.32e+003    1000       
   Soil      88.6            8.64e+003    1000       
   Sediment  8.04            3.89e+004    0          
     Persistence Time: 8.84e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement