ChemSpider 2D Image | N-(2-{Benzyl[(5-methyl-2-furyl)methyl]amino}-2-oxoethyl)-N-[3-(4-morpholinyl)propyl]heptanamide | C29H43N3O4

N-(2-{Benzyl[(5-methyl-2-furyl)methyl]amino}-2-oxoethyl)-N-[3-(4-morpholinyl)propyl]heptanamide

  • Molecular FormulaC29H43N3O4
  • Average mass497.669 Da
  • Monoisotopic mass497.325348 Da
  • ChemSpider ID3346846

More details:

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

Heptanamide, N-[2-[[(5-methyl-2-furanyl)methyl](phenylmethyl)amino]-2-oxoethyl]-N-[3-(4-morpholinyl)propyl]- [ACD/Index Name]
N-(2-{Benzyl[(5-methyl-2-furyl)methyl]amino}-2-oxoethyl)-N-[3-(4-morpholinyl)propyl]heptanamid [German] [ACD/IUPAC Name]
N-(2-{Benzyl[(5-methyl-2-furyl)methyl]amino}-2-oxoethyl)-N-[3-(4-morpholinyl)propyl]heptanamide [ACD/IUPAC Name]
N-(2-{Benzyl[(5-méthyl-2-furyl)méthyl]amino}-2-oxoéthyl)-N-[3-(4-morpholinyl)propyl]heptanamide [French] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 656.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 96.7±3.0 kJ/mol
Flash Point: 351.0±31.5 °C
Index of Refraction: 1.539
Molar Refractivity: 142.1±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 0
ACD/LogP: 4.38
ACD/LogD (pH 5.5): 3.28
ACD/BCF (pH 5.5): 76.26
ACD/KOC (pH 5.5): 277.49
ACD/LogD (pH 7.4): 4.68
ACD/BCF (pH 7.4): 1924.61
ACD/KOC (pH 7.4): 7002.78
Polar Surface Area: 66 Å2
Polarizability: 56.3±0.5 10-24cm3
Surface Tension: 44.7±3.0 dyne/cm
Molar Volume: 453.4±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) =  4.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  619.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  268.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.92E-014  (Modified Grain method)
    Subcooled liquid VP: 2.31E-011 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):  0.1091
       log Kow used: 4.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.166 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.21E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.953E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.49  (KowWin est)
  Log Kaw used:  -14.044  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.534
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6695
   Biowin2 (Non-Linear Model)     :   0.4730
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9730  (months      )
   Biowin4 (Primary Survey Model) :   3.4483  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0869
   Biowin6 (MITI Non-Linear Model):   0.0050
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.1115
 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):  3.08E-009 Pa (2.31E-011 mm Hg)
  Log Koa (Koawin est  ): 18.534
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  974 
       Octanol/air (Koa) model:  8.39E+005 
   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 = 341.4340 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.555 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  1.573E+006
      Log Koc:  6.197 

 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 = 1.755 (BCF = 56.89)
       log Kow used: 4.49 (estimated)

 Volatilization from Water:
    Henry LC:  2.21E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.91E+012  hours   (2.463E+011 days)
    Half-Life from Model Lake : 6.447E+013  hours   (2.686E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              55.50  percent
    Total biodegradation:        0.52  percent
    Total sludge adsorption:    54.98  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       6.98e-005       0.752        1000       
   Water     7.71            1.44e+003    1000       
   Soil      84.8            2.88e+003    1000       
   Sediment  7.44            1.3e+004     0          
     Persistence Time: 3.08e+003 hr

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