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Search term: MF = 'C_{21}H_{19}NO_{2}'
ChemSpider 2D Image | MFCD01198710 | C21H19NO2

MFCD01198710

  • Molecular FormulaC21H19NO2
  • Average mass317.381 Da
  • Monoisotopic mass317.141571 Da
  • ChemSpider ID619744

More details:

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

[1,1'-Biphenyl]-4-carboxamide, N-[(4-methoxyphenyl)methyl]- [ACD/Index Name]
MFCD01198710
N-(4-METHOXYBENZYL)(1,1'-BIPHENYL)-4-CARBOXAMIDE
N-(4-methoxybenzyl)[1,1'-biphenyl]-4-carboxamide
N-(4-Methoxybenzyl)-4-biphenylcarboxamid [German] [ACD/IUPAC Name]
N-(4-Methoxybenzyl)-4-biphenylcarboxamide [ACD/IUPAC Name]
N-(4-Méthoxybenzyl)-4-biphénylcarboxamide [French] [ACD/IUPAC Name]
287945-52-2 [RN]
Biphenyl-4-carboxylic acid 4-methoxy-benzylamide
N-(4-methoxybenzyl)biphenyl-4-carboxamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AO-548/11903035 [DBID]
MLS000546082 [DBID]
SMR000161366 [DBID]
ZINC00101687 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 537.2±43.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.4±3.0 kJ/mol
    Flash Point: 278.7±28.2 °C
    Index of Refraction: 1.599
    Molar Refractivity: 95.6±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.51
    ACD/LogD (pH 5.5): 4.22
    ACD/BCF (pH 5.5): 943.76
    ACD/KOC (pH 5.5): 4688.20
    ACD/LogD (pH 7.4): 4.22
    ACD/BCF (pH 7.4): 943.76
    ACD/KOC (pH 7.4): 4688.20
    Polar Surface Area: 38 Å2
    Polarizability: 37.9±0.5 10-24cm3
    Surface Tension: 44.5±3.0 dyne/cm
    Molar Volume: 279.8±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) =  4.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  511.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.18E-010  (Modified Grain method)
    Subcooled liquid VP: 1.36E-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):  0.8409
       log Kow used: 4.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.23204 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.78E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.860E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.76  (KowWin est)
  Log Kaw used:  -10.138  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.898
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0666
   Biowin2 (Non-Linear Model)     :   0.9947
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4075  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6773  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1413
   Biowin6 (MITI Non-Linear Model):   0.0487
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6631
 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):  1.81E-006 Pa (1.36E-008 mm Hg)
  Log Koa (Koawin est  ): 14.898
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.65 
       Octanol/air (Koa) model:  194 
   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 =  42.8329 E-12 cm3/molecule-sec
      Half-Life =     0.250 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.997 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.095E+004
      Log Koc:  4.908 

 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 = 2.963 (BCF = 917.6)
       log Kow used: 4.76 (estimated)

 Volatilization from Water:
    Henry LC:  1.78E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.86E+008  hours   (2.442E+007 days)
    Half-Life from Model Lake : 6.393E+009  hours   (2.664E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              68.67  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    68.06  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       0.00109         5.99         1000       
   Water     9.2             900          1000       
   Soil      78.4            1.8e+003     1000       
   Sediment  12.4            8.1e+003     0          
     Persistence Time: 2.09e+003 hr

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