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Search term: C(=O)(C(NC(=O)OC(C)(C)C)C)N(C)C(c1ccccc1C#C)C(=O)NC(C)C (Found by conversion of search term to chemical structure (full match))
ChemSpider 2D Image | 2-Methyl-2-propanyl (1-{[1-(2-ethynylphenyl)-2-(isopropylamino)-2-oxoethyl](methyl)amino}-1-oxo-2-propanyl)carbamate | C22H31N3O4

2-Methyl-2-propanyl (1-{[1-(2-ethynylphenyl)-2-(isopropylamino)-2-oxoethyl](methyl)amino}-1-oxo-2-propanyl)carbamate

  • Molecular FormulaC22H31N3O4
  • Average mass401.499 Da
  • Monoisotopic mass401.231445 Da
  • ChemSpider ID16499963

More details:

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

(1-{[1-(2-Éthynylphényl)-2-(isopropylamino)-2-oxoéthyl](méthyl)amino}-1-oxo-2-propanyl)carbamate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
2-Methyl-2-propanyl (1-{[1-(2-ethynylphenyl)-2-(isopropylamino)-2-oxoethyl](methyl)amino}-1-oxo-2-propanyl)carbamate [ACD/IUPAC Name]
2-Methyl-2-propanyl-(1-{[1-(2-ethinylphenyl)-2-(isopropylamino)-2-oxoethyl](methyl)amino}-1-oxo-2-propanyl)carbamat [German] [ACD/IUPAC Name]
Carbamic acid, N-[2-[[1-(2-ethynylphenyl)-2-[(1-methylethyl)amino]-2-oxoethyl]methylamino]-1-methyl-2-oxoethyl]-, 1,1-dimethylethyl ester [ACD/Index 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: 567.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 89.6±3.0 kJ/mol
Flash Point: 296.8±32.9 °C
Index of Refraction: 1.522
Molar Refractivity: 114.4±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.39
ACD/LogD (pH 5.5): 2.51
ACD/BCF (pH 5.5): 37.73
ACD/KOC (pH 5.5): 354.62
ACD/LogD (pH 7.4): 2.45
ACD/BCF (pH 7.4): 33.04
ACD/KOC (pH 7.4): 310.57
Polar Surface Area: 95 Å2
Polarizability: 45.4±0.5 10-24cm3
Surface Tension: 35.2±7.0 dyne/cm
Molar Volume: 375.0±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) =  3.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  542.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.67E-014  (Modified Grain method)
    Subcooled liquid VP: 2.6E-012 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):  4.032
       log Kow used: 3.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  352.68 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.41E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.188E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.36  (KowWin est)
  Log Kaw used:  -15.415  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.775
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5826
   Biowin2 (Non-Linear Model)     :   0.1513
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0456  (months      )
   Biowin4 (Primary Survey Model) :   3.3204  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3635
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3034
 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):  3.47E-010 Pa (2.6E-012 mm Hg)
  Log Koa (Koawin est  ): 18.775
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.65E+003 
       Octanol/air (Koa) model:  1.46E+006 
   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 =  61.1707 E-12 cm3/molecule-sec
      Half-Life =     0.175 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.098 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.036000 E-17 cm3/molecule-sec
      Half-Life =    31.833 Days (at 7E11 mol/cm3)
   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    :  233.8
      Log Koc:  2.369 

 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 = 1.889 (BCF = 77.4)
       log Kow used: 3.36 (estimated)

 Volatilization from Water:
    Henry LC:  9.41E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.247E+014  hours   (5.195E+012 days)
    Half-Life from Model Lake :  1.36E+015  hours   (5.667E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              10.22  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.06  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       2.36e-005       4.17         1000       
   Water     9.49            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.574           1.3e+004     0          
     Persistence Time: 2.8e+003 hr

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