Found 68400 results

Search term: DATA_SOURCE in ('CombiUgi')
ChemSpider 2D Image | N-Allyl-N-[1-(2-ethynylphenyl)-2-(isopropylamino)-2-oxoethyl]-N~2~-{[(2-methyl-2-propanyl)oxy]carbonyl}isoleucinamide | C27H39N3O4

N-Allyl-N-[1-(2-ethynylphenyl)-2-(isopropylamino)-2-oxoethyl]-N2-{[(2-methyl-2-propanyl)oxy]carbonyl}isoleucinamide

  • Molecular FormulaC27H39N3O4
  • Average mass469.616 Da
  • Monoisotopic mass469.294067 Da
  • ChemSpider ID16512503

More details:

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

Carbamic acid, N-[1-[[[1-(2-ethynylphenyl)-2-[(1-methylethyl)amino]-2-oxoethyl]-2-propen-1-ylamino]carbonyl]-2-methylbutyl]-, 1,1-dimethylethyl ester [ACD/Index Name]
N-Allyl-N-[1-(2-ethinylphenyl)-2-(isopropylamino)-2-oxoethyl]-N2-{[(2-methyl-2-propanyl)oxy]carbonyl}isoleucinamid [German] [ACD/IUPAC Name]
N-Allyl-N-[1-(2-ethynylphenyl)-2-(isopropylamino)-2-oxoethyl]-N2-{[(2-methyl-2-propanyl)oxy]carbonyl}isoleucinamide [ACD/IUPAC Name]
N-Allyl-N-[1-(2-éthynylphényl)-2-(isopropylamino)-2-oxoéthyl]-N2-{[(2-méthyl-2-propanyl)oxy]carbonyl}isoleucinamide [French] [ACD/IUPAC Name]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 612.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.6±3.0 kJ/mol
Flash Point: 324.4±34.3 °C
Index of Refraction: 1.516
Molar Refractivity: 137.3±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 6.85
ACD/LogD (pH 5.5): 4.09
ACD/BCF (pH 5.5): 604.72
ACD/KOC (pH 5.5): 2608.85
ACD/LogD (pH 7.4): 4.03
ACD/BCF (pH 7.4): 527.67
ACD/KOC (pH 7.4): 2276.44
Polar Surface Area: 95 Å2
Polarizability: 54.4±0.5 10-24cm3
Surface Tension: 34.2±7.0 dyne/cm
Molar Volume: 454.4±7.0 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) =  5.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  592.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.86E-016  (Modified Grain method)
    Subcooled liquid VP: 6.15E-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):  0.0182
       log Kow used: 5.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4771 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.89E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.315E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.61  (KowWin est)
  Log Kaw used:  -14.928  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.538
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5502
   Biowin2 (Non-Linear Model)     :   0.0635
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8950  (months      )
   Biowin4 (Primary Survey Model) :   3.2222  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4994
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6378
 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):  8.2E-012 Pa (6.15E-014 mm Hg)
  Log Koa (Koawin est  ): 20.538
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.66E+005 
       Octanol/air (Koa) model:  8.47E+007 
   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 = 101.3363 E-12 cm3/molecule-sec
      Half-Life =     0.106 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.267 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.236000 E-17 cm3/molecule-sec
      Half-Life =     0.927 Days (at 7E11 mol/cm3)
      Half-Life =     22.252 Hrs
   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    :  4910
      Log Koc:  3.691 

 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 = 3.618 (BCF = 4148)
       log Kow used: 5.61 (estimated)

 Volatilization from Water:
    Henry LC:  2.89E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.39E+013  hours   (1.829E+012 days)
    Half-Life from Model Lake : 4.789E+014  hours   (1.996E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              89.52  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.77  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       0.00205         2.27         1000       
   Water     3.68            1.44e+003    1000       
   Soil      57.6            2.88e+003    1000       
   Sediment  38.8            1.3e+004     0          
     Persistence Time: 4.39e+003 hr

Click to predict properties on the Chemicalize site


Advertisement