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ChemSpider 2D Image | N-[4-(Benzyloxy)phenyl]-3-nitrobenzamide | C20H16N2O4

N-[4-(Benzyloxy)phenyl]-3-nitrobenzamide

  • Molecular FormulaC20H16N2O4
  • Average mass348.352 Da
  • Monoisotopic mass348.110992 Da
  • ChemSpider ID592601

More details:

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

Benzamide, 3-nitro-N-[4-(phenylmethoxy)phenyl]- [ACD/Index Name]
N-[4-(Benzyloxy)phenyl]-3-nitrobenzamid [German] [ACD/IUPAC Name]
N-[4-(Benzyloxy)phenyl]-3-nitrobenzamide [ACD/IUPAC Name]
N-[4-(Benzyloxy)phényl]-3-nitrobenzamide [French] [ACD/IUPAC Name]
(3-nitrophenyl)-N-[4-(phenylmethoxy)phenyl]carboxamide
303066-81-1 [RN]
3-nitro-N-(4-phenylmethoxyphenyl)benzamide
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL404214/
MFCD00502605
N-(4-(benzyloxy)phenyl)-3-nitrobenzamide

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

MLS000576188 [DBID]
SMR000185215 [DBID]
ZINC00044919 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 465.9±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 72.8±3.0 kJ/mol
    Flash Point: 235.6±25.9 °C
    Index of Refraction: 1.667
    Molar Refractivity: 98.5±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.14
    ACD/LogD (pH 5.5): 3.71
    ACD/BCF (pH 5.5): 388.40
    ACD/KOC (pH 5.5): 2483.20
    ACD/LogD (pH 7.4): 3.71
    ACD/BCF (pH 7.4): 388.39
    ACD/KOC (pH 7.4): 2483.13
    Polar Surface Area: 84 Å2
    Polarizability: 39.1±0.5 10-24cm3
    Surface Tension: 58.1±3.0 dyne/cm
    Molar Volume: 264.9±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) =  4.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  541.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.38E-011  (Modified Grain method)
    Subcooled liquid VP: 2.34E-009 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):  0.5425
       log Kow used: 4.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.04731 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.30E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.166E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.31  (KowWin est)
  Log Kaw used:  -12.027  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.337
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7468
   Biowin2 (Non-Linear Model)     :   0.9082
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1694  (months      )
   Biowin4 (Primary Survey Model) :   3.5242  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1388
   Biowin6 (MITI Non-Linear Model):   0.0019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7976
 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):  3.12E-007 Pa (2.34E-009 mm Hg)
  Log Koa (Koawin est  ): 16.337
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.62 
       Octanol/air (Koa) model:  5.33E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.0138 E-12 cm3/molecule-sec
      Half-Life =     0.486 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.831 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.199E+004
      Log Koc:  4.079 

 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 = 2.616 (BCF = 412.9)
       log Kow used: 4.31 (estimated)

 Volatilization from Water:
    Henry LC:  2.3E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.751E+010  hours   (1.98E+009 days)
    Half-Life from Model Lake : 5.183E+011  hours   (2.16E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              45.81  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    45.36  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       6.07e-005       11.7         1000       
   Water     8.04            1.44e+003    1000       
   Soil      86.9            2.88e+003    1000       
   Sediment  5.09            1.3e+004     0          
     Persistence Time: 3.01e+003 hr

    Click to predict properties on the Chemicalize site


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