ChemSpider 2D Image | 2-Methyl-2-propanyl (1-{ethyl[1-(2-methylphenyl)-2-(2-naphthylamino)-2-oxoethyl]amino}-1-oxo-2-propanyl)carbamate | C29H35N3O4

2-Methyl-2-propanyl (1-{ethyl[1-(2-methylphenyl)-2-(2-naphthylamino)-2-oxoethyl]amino}-1-oxo-2-propanyl)carbamate

  • Molecular FormulaC29H35N3O4
  • Average mass489.606 Da
  • Monoisotopic mass489.262756 Da
  • ChemSpider ID16500166

More details:

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

(1-{Éthyl[1-(2-méthylphényl)-2-(2-naphtylamino)-2-oxoéthyl]amino}-1-oxo-2-propanyl)carbamate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
2-Methyl-2-propanyl (1-{ethyl[1-(2-methylphenyl)-2-(2-naphthylamino)-2-oxoethyl]amino}-1-oxo-2-propanyl)carbamate [ACD/IUPAC Name]
2-Methyl-2-propanyl-(1-{ethyl[1-(2-methylphenyl)-2-(2-naphthylamino)-2-oxoethyl]amino}-1-oxo-2-propanyl)carbamat [German] [ACD/IUPAC Name]
Carbamic acid, N-[2-[ethyl[1-(2-methylphenyl)-2-(2-naphthalenylamino)-2-oxoethyl]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: 675.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 104.2±3.0 kJ/mol
Flash Point: 362.3±34.3 °C
Index of Refraction: 1.571
Molar Refractivity: 142.0±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 7.30
ACD/LogD (pH 5.5): 4.47
ACD/BCF (pH 5.5): 1248.45
ACD/KOC (pH 5.5): 4761.74
ACD/LogD (pH 7.4): 4.29
ACD/BCF (pH 7.4): 839.43
ACD/KOC (pH 7.4): 3201.68
Polar Surface Area: 95 Å2
Polarizability: 56.3±0.5 10-24cm3
Surface Tension: 40.4±7.0 dyne/cm
Molar Volume: 432.0±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) =  4.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  665.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  290.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.72E-019  (Modified Grain method)
    Subcooled liquid VP: 2.39E-016 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):  0.08059
       log Kow used: 4.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.5487 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.74E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.174E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.70  (KowWin est)
  Log Kaw used:  -16.447  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.147
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5953
   Biowin2 (Non-Linear Model)     :   0.0833
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7760  (months      )
   Biowin4 (Primary Survey Model) :   3.1248  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4273
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9922
 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):  3.19E-014 Pa (2.39E-016 mm Hg)
  Log Koa (Koawin est  ): 21.147
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.41E+007 
       Octanol/air (Koa) model:  3.44E+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 =  82.8716 E-12 cm3/molecule-sec
      Half-Life =     0.129 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.549 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    :  1.986E+004
      Log Koc:  4.298 

 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 = 2.920 (BCF = 832.2)
       log Kow used: 4.70 (estimated)

 Volatilization from Water:
    Henry LC:  8.74E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.482E+015  hours   (6.176E+013 days)
    Half-Life from Model Lake : 1.617E+016  hours   (6.738E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              65.98  percent
    Total biodegradation:        0.60  percent
    Total sludge adsorption:    65.39  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       0.0198          3.1          1000       
   Water     8.17            1.44e+003    1000       
   Soil      79              2.88e+003    1000       
   Sediment  12.8            1.3e+004     0          
     Persistence Time: 2.73e+003 hr

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