ChemSpider 2D Image | N~2~-(3-Methylbutyl)-N-[(5-methyl-2-furyl)methyl]-N~2~-[(2-methylphenyl)carbamoyl]-N-(2-phenylethyl)glycinamide | C29H37N3O3

N2-(3-Methylbutyl)-N-[(5-methyl-2-furyl)methyl]-N2-[(2-methylphenyl)carbamoyl]-N-(2-phenylethyl)glycinamide

  • Molecular FormulaC29H37N3O3
  • Average mass475.622 Da
  • Monoisotopic mass475.283478 Da
  • ChemSpider ID3593163

More details:

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

Acetamide, 2-[(3-methylbutyl)[[(2-methylphenyl)amino]carbonyl]amino]-N-[(5-methyl-2-furanyl)methyl]-N-(2-phenylethyl)- [ACD/Index Name]
N2-(3-Methylbutyl)-N-[(5-methyl-2-furyl)methyl]-N2-[(2-methylphenyl)carbamoyl]-N-(2-phenylethyl)glycinamid [German] [ACD/IUPAC Name]
N2-(3-Methylbutyl)-N-[(5-methyl-2-furyl)methyl]-N2-[(2-methylphenyl)carbamoyl]-N-(2-phenylethyl)glycinamide [ACD/IUPAC Name]
N2-(3-Méthylbutyl)-N-[(5-méthyl-2-furyl)méthyl]-N2-[(2-méthylphényl)carbamoyl]-N-(2-phényléthyl)glycinamide [French] [ACD/IUPAC Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 662.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 97.4±3.0 kJ/mol
Flash Point: 354.4±31.5 °C
Index of Refraction: 1.584
Molar Refractivity: 140.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 6.28
ACD/LogD (pH 5.5): 5.34
ACD/BCF (pH 5.5): 6674.93
ACD/KOC (pH 5.5): 19016.31
ACD/LogD (pH 7.4): 5.34
ACD/BCF (pH 7.4): 6675.13
ACD/KOC (pH 7.4): 19016.87
Polar Surface Area: 66 Å2
Polarizability: 55.7±0.5 10-24cm3
Surface Tension: 46.5±3.0 dyne/cm
Molar Volume: 419.8±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) =  7.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  629.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  273.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.33E-014  (Modified Grain method)
    Subcooled liquid VP: 1.25E-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):  0.00102
       log Kow used: 7.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0016677 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.63E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.430E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.03  (KowWin est)
  Log Kaw used:  -13.723  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.753
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0234
   Biowin2 (Non-Linear Model)     :   0.9225
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8913  (months      )
   Biowin4 (Primary Survey Model) :   3.1662  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3665
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6570
 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):  1.67E-009 Pa (1.25E-011 mm Hg)
  Log Koa (Koawin est  ): 20.753
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.8E+003 
       Octanol/air (Koa) model:  1.39E+008 
   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 = 223.6257 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.574 Hrs
   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    :  3.595E+006
      Log Koc:  6.556 

 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 = 4.772 (BCF = 5.911e+004)
       log Kow used: 7.03 (estimated)

 Volatilization from Water:
    Henry LC:  4.63E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.758E+012  hours   (1.149E+011 days)
    Half-Life from Model Lake : 3.009E+013  hours   (1.254E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              93.86  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.08  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       0.000139        1.15         1000       
   Water     1.29            1.44e+003    1000       
   Soil      42.8            2.88e+003    1000       
   Sediment  55.9            1.3e+004     0          
     Persistence Time: 6.09e+003 hr

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