ChemSpider 2D Image | N-(4-{[4-(Allyloxy)-3-methoxybenzyl]amino}phenyl)-3-methylbutanamide | C22H28N2O3

N-(4-{[4-(Allyloxy)-3-methoxybenzyl]amino}phenyl)-3-methylbutanamide

  • Molecular FormulaC22H28N2O3
  • Average mass368.469 Da
  • Monoisotopic mass368.209991 Da
  • ChemSpider ID4165356

More details:

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

Butanamide, N-[4-[[[3-methoxy-4-(2-propen-1-yloxy)phenyl]methyl]amino]phenyl]-3-methyl- [ACD/Index Name]
N-(4-{[4-(Allyloxy)-3-methoxybenzyl]amino}phenyl)-3-methylbutanamid [German] [ACD/IUPAC Name]
N-(4-{[4-(Allyloxy)-3-methoxybenzyl]amino}phenyl)-3-methylbutanamide [ACD/IUPAC Name]
N-(4-{[4-(Allyloxy)-3-méthoxybenzyl]amino}phényl)-3-méthylbutanamide [French] [ACD/IUPAC Name]
724448-81-1 [RN]
AC1NLMHY
AGN-PC-0LKLNY
butanamide, N-[4-[[[3-methoxy-4-(2-propenyloxy)phenyl]methyl]amino]phenyl]-3-methyl-
CHEMBL1471060
HMS2540J23
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AP-970/42167688 [DBID]
MLS000703992 [DBID]
SMR000230093 [DBID]
ZINC04661530 [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: 558.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.1±3.0 kJ/mol
    Flash Point: 291.6±30.1 °C
    Index of Refraction: 1.589
    Molar Refractivity: 110.8±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 3.55
    ACD/LogD (pH 5.5): 3.45
    ACD/BCF (pH 5.5): 237.95
    ACD/KOC (pH 5.5): 1685.55
    ACD/LogD (pH 7.4): 3.50
    ACD/BCF (pH 7.4): 270.32
    ACD/KOC (pH 7.4): 1914.82
    Polar Surface Area: 60 Å2
    Polarizability: 43.9±0.5 10-24cm3
    Surface Tension: 42.8±3.0 dyne/cm
    Molar Volume: 328.7±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) =  4.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  520.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.28E-011  (Modified Grain method)
    Subcooled liquid VP: 8.12E-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):  1.736
       log Kow used: 4.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.053109 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.16E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.754E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.03  (KowWin est)
  Log Kaw used:  -12.769  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.799
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8123
   Biowin2 (Non-Linear Model)     :   0.9551
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0795  (months      )
   Biowin4 (Primary Survey Model) :   3.5674  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0451
   Biowin6 (MITI Non-Linear Model):   0.0150
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9021
 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):  1.08E-006 Pa (8.12E-009 mm Hg)
  Log Koa (Koawin est  ): 16.799
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.77 
       Octanol/air (Koa) model:  1.55E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 118.8116 E-12 cm3/molecule-sec
      Half-Life =     0.090 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.080 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.493E+004
      Log Koc:  4.543 

 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 = 2.402 (BCF = 252.3)
       log Kow used: 4.03 (estimated)

 Volatilization from Water:
    Henry LC:  4.16E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.702E+011  hours   (1.126E+010 days)
    Half-Life from Model Lake : 2.947E+012  hours   (1.228E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              31.45  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    31.12  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       3.12e-006       1.97         1000       
   Water     8.45            1.44e+003    1000       
   Soil      88.8            2.88e+003    1000       
   Sediment  2.73            1.3e+004     0          
     Persistence Time: 2.93e+003 hr

    Click to predict properties on the Chemicalize site


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