ChemSpider 2D Image | AVE-0118 | C30H29N3O3

AVE-0118

  • Molecular FormulaC30H29N3O3
  • Average mass479.570 Da
  • Monoisotopic mass479.220886 Da
  • ChemSpider ID7987112

More details:






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

2'-({[(4-Methoxyphenyl)acetyl]amino}methyl)-N-[2-(3-pyridinyl)ethyl]-2-biphenylcarboxamid [German] [ACD/IUPAC Name]
2'-({[(4-Methoxyphenyl)acetyl]amino}methyl)-N-[2-(3-pyridinyl)ethyl]-2-biphenylcarboxamide [ACD/IUPAC Name]
2'-({[2-(4-Méthoxyphényl)acétyl]amino}méthyl)-N-[2-(3-pyridinyl)éthyl]-2-biphénylcarboxamide [French] [ACD/IUPAC Name]
498577-53-0 [RN]
AVE-0118
Benzeneacetamide, 4-methoxy-N-[[2'-[[[2-(3-pyridinyl)ethyl]amino]carbonyl][1,1'-biphenyl]-2-yl]methyl]- [ACD/Index Name]
Q1B712V03A
[1,1'-BIPHENYL]-2-CARBOXAMIDE,2'-[[[(4-METHOXYPHENYL)ACETYL]AMINO]METHYL]-N-[2-(3-PYRIDINYL)ETHYL]-
10.1016/j.ejmech.2010.11.042
2-[2-[[[2-(4-methoxyphenyl)-1-oxoethyl]amino]methyl]phenyl]-N-[2-(3-pyridyl)ethyl]benzamide
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 787.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 114.6±3.0 kJ/mol
Flash Point: 430.2±32.9 °C
Index of Refraction: 1.610
Molar Refractivity: 140.7±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 2.90
ACD/LogD (pH 5.5): 3.20
ACD/BCF (pH 5.5): 142.41
ACD/KOC (pH 5.5): 1070.60
ACD/LogD (pH 7.4): 3.38
ACD/BCF (pH 7.4): 218.14
ACD/KOC (pH 7.4): 1639.95
Polar Surface Area: 80 Å2
Polarizability: 55.8±0.5 10-24cm3
Surface Tension: 50.0±3.0 dyne/cm
Molar Volume: 405.5±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) =  4.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  744.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  326.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.19E-018  (Modified Grain method)
    Subcooled liquid VP: 1.08E-014 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):  1.579
       log Kow used: 4.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.46228 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.46E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.674E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.79  (KowWin est)
  Log Kaw used:  -17.224  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.014
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0262
   Biowin2 (Non-Linear Model)     :   0.9660
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6089  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4880  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2854
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3120
 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):  1.44E-012 Pa (1.08E-014 mm Hg)
  Log Koa (Koawin est  ): 22.014
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.08E+006 
       Octanol/air (Koa) model:  2.54E+009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.5513 E-12 cm3/molecule-sec
      Half-Life =     0.189 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.270 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.252E+007
      Log Koc:  7.098 

 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 = 2.985 (BCF = 966)
       log Kow used: 4.79 (estimated)

 Volatilization from Water:
    Henry LC:  1.46E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.782E+015  hours   (3.659E+014 days)
    Half-Life from Model Lake :  9.58E+016  hours   (3.992E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              69.95  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    69.33  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       4.92e-005       4.54         1000       
   Water     3.23            4.32e+003    1000       
   Soil      87              8.64e+003    1000       
   Sediment  9.75            3.89e+004    0          
     Persistence Time: 9.01e+003 hr




                    

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