ChemSpider 2D Image | 2-Methyl-2-propanyl (1-{(cyanomethyl)[1-(3,5-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]amino}-1-oxo-2-propanyl)carbamate | C25H38N4O4

2-Methyl-2-propanyl (1-{(cyanomethyl)[1-(3,5-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]amino}-1-oxo-2-propanyl)carbamate

  • Molecular FormulaC25H38N4O4
  • Average mass458.594 Da
  • Monoisotopic mass458.289307 Da
  • ChemSpider ID16500867

More details:

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

(1-{(Cyanométhyl)[1-(3,5-diméthylphényl)-2-oxo-2-(pentylamino)éthyl]amino}-1-oxo-2-propanyl)carbamate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
2-Methyl-2-propanyl (1-{(cyanomethyl)[1-(3,5-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]amino}-1-oxo-2-propanyl)carbamate [ACD/IUPAC Name]
2-Methyl-2-propanyl-(1-{(cyanmethyl)[1-(3,5-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]amino}-1-oxo-2-propanyl)carbamat [German] [ACD/IUPAC Name]
Carbamic acid, N-[2-[(cyanomethyl)[1-(3,5-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-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: 632.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 98.3±3.0 kJ/mol
Flash Point: 336.6±34.3 °C
Index of Refraction: 1.532
Molar Refractivity: 130.4±0.5 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 6.88
ACD/LogD (pH 5.5): 4.26
ACD/BCF (pH 5.5): 735.86
ACD/KOC (pH 5.5): 2656.65
ACD/LogD (pH 7.4): 4.21
ACD/BCF (pH 7.4): 655.59
ACD/KOC (pH 7.4): 2366.87
Polar Surface Area: 119 Å2
Polarizability: 51.7±0.5 10-24cm3
Surface Tension: 37.9±7.0 dyne/cm
Molar Volume: 420.8±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) =  4.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  626.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  271.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.93E-018  (Modified Grain method)
    Subcooled liquid VP: 4.65E-015 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):  0.06038
       log Kow used: 4.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  41.369 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.82E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.925E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.77  (KowWin est)
  Log Kaw used:  -17.806  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.576
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0802
   Biowin2 (Non-Linear Model)     :   0.9940
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9856  (months      )
   Biowin4 (Primary Survey Model) :   3.3049  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0900
   Biowin6 (MITI Non-Linear Model):   0.0030
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8143
 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):  6.2E-013 Pa (4.65E-015 mm Hg)
  Log Koa (Koawin est  ): 22.576
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.84E+006 
       Octanol/air (Koa) model:  9.25E+009 
   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 =  71.7360 E-12 cm3/molecule-sec
      Half-Life =     0.149 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.789 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  526.3
      Log Koc:  2.721 

 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 = 2.972 (BCF = 938.2)
       log Kow used: 4.77 (estimated)

 Volatilization from Water:
    Henry LC:  3.82E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.282E+016  hours   (1.368E+015 days)
    Half-Life from Model Lake : 3.581E+017  hours   (1.492E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              69.10  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    68.48  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       5.8e-005        3.58         1000       
   Water     6.97            1.44e+003    1000       
   Soil      80.3            2.88e+003    1000       
   Sediment  12.8            1.3e+004     0          
     Persistence Time: 3.27e+003 hr

Click to predict properties on the Chemicalize site


Advertisement