ChemSpider 2D Image | 2-Methyl-2-propanyl (2-{[(1Z)-3-(methylamino)-3-oxo-1-phenyl-1-propen-2-yl]amino}-2-oxoethyl)carbamate | C17H23N3O4

2-Methyl-2-propanyl (2-{[(1Z)-3-(methylamino)-3-oxo-1-phenyl-1-propen-2-yl]amino}-2-oxoethyl)carbamate

  • Molecular FormulaC17H23N3O4
  • Average mass333.382 Da
  • Monoisotopic mass333.168854 Da
  • ChemSpider ID4943605

  • Double-bond stereo - Double-bond stereo

More details:

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

(2-{[(1Z)-3-(Méthylamino)-3-oxo-1-phényl-1-propén-2-yl]amino}-2-oxoéthyl)carbamate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
2-Methyl-2-propanyl (2-{[(1Z)-3-(methylamino)-3-oxo-1-phenyl-1-propen-2-yl]amino}-2-oxoethyl)carbamate [ACD/IUPAC Name]
2-Methyl-2-propanyl-(2-{[(1Z)-3-(methylamino)-3-oxo-1-phenyl-1-propen-2-yl]amino}-2-oxoethyl)carbamat [German] [ACD/IUPAC Name]
Carbamic acid, N-[2-[[(Z)-1-[(methylamino)carbonyl]-2-phenylethenyl]amino]-2-oxoethyl]-, 1,1-dimethylethyl ester [ACD/Index Name]
124194-25-8 [RN]
Boc-gdpn
Carbamic acid, (2-((1-((methylamino)carbonyl)-2-phenylethenyl)amino)-2-oxoethyl)-, 1,1-dimethylethyl ester, (Z)-
Carbamic acid,[2-[[1-[(methylamino)carbonyl]-2-phenylethenyl]amino]-2-oxoethyl]-,1,1-dimethylethyl ester, (Z)- (9CI)
TERT-BUTYL N-({[(1Z)-1-(METHYLCARBAMOYL)-2-PHENYLETH-1-EN-1-YL]CARBAMOYL}METHYL)CARBAMATE
tert-Butyloxycarbonyl-glycyl-dehydrophenylalaninamide-N-methyl

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

Density: 1.2±0.1 g/cm3
Boiling Point: 619.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.8±3.0 kJ/mol
Flash Point: 328.4±31.5 °C
Index of Refraction: 1.553
Molar Refractivity: 91.6±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.25
ACD/LogD (pH 5.5): 1.46
ACD/BCF (pH 5.5): 7.51
ACD/KOC (pH 5.5): 147.43
ACD/LogD (pH 7.4): 1.46
ACD/BCF (pH 7.4): 7.51
ACD/KOC (pH 7.4): 147.31
Polar Surface Area: 97 Å2
Polarizability: 36.3±0.5 10-24cm3
Surface Tension: 44.2±3.0 dyne/cm
Molar Volume: 286.5±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) =  1.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  543.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.25E-011  (Modified Grain method)
    Subcooled liquid VP: 2.17E-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):  987.8
       log Kow used: 1.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8417e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.04E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.551E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.05  (KowWin est)
  Log Kaw used:  -13.541  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.591
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0328
   Biowin2 (Non-Linear Model)     :   0.9914
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1172  (months      )
   Biowin4 (Primary Survey Model) :   3.8227  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0960
   Biowin6 (MITI Non-Linear Model):   0.0332
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2587
 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):  2.89E-007 Pa (2.17E-009 mm Hg)
  Log Koa (Koawin est  ): 14.591
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  10.4 
       Octanol/air (Koa) model:  95.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.0953 E-12 cm3/molecule-sec
      Half-Life =     0.267 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.201 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3658
      Log Koc:  3.563 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.545E-005  L/mol-sec
  Kb Half-Life at pH 8:     862.963  years  
  Kb Half-Life at pH 7:    8629.627  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.109 (BCF = 1.285)
       log Kow used: 1.05 (estimated)

 Volatilization from Water:
    Henry LC:  7.04E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.519E+012  hours   (6.327E+010 days)
    Half-Life from Model Lake : 1.657E+013  hours   (6.902E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       4.69e-006       4.3          1000       
   Water     42.6            1.44e+003    1000       
   Soil      57.3            2.88e+003    1000       
   Sediment  0.0922          1.3e+004     0          
     Persistence Time: 1.3e+003 hr

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