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ChemSpider 2D Image | 2-Methyl-2-propanyl {2-[{2-[(4-methoxyphenyl)amino]-2-oxo-1-phenylethyl}(2-methyl-2-propanyl)amino]-2-oxoethyl}carbamate | C26H35N3O5

2-Methyl-2-propanyl {2-[{2-[(4-methoxyphenyl)amino]-2-oxo-1-phenylethyl}(2-methyl-2-propanyl)amino]-2-oxoethyl}carbamate

  • Molecular FormulaC26H35N3O5
  • Average mass469.573 Da
  • Monoisotopic mass469.257660 Da
  • ChemSpider ID16508689

More details:

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

{2-[{2-[(4-Méthoxyphényl)amino]-2-oxo-1-phényléthyl}(2-méthyl-2-propanyl)amino]-2-oxoéthyl}carbamate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
2-Methyl-2-propanyl {2-[{2-[(4-methoxyphenyl)amino]-2-oxo-1-phenylethyl}(2-methyl-2-propanyl)amino]-2-oxoethyl}carbamate [ACD/IUPAC Name]
2-Methyl-2-propanyl-{2-[{2-[(4-methoxyphenyl)amino]-2-oxo-1-phenylethyl}(2-methyl-2-propanyl)amino]-2-oxoethyl}carbamat [German] [ACD/IUPAC Name]
Carbamic acid, N-[2-[(1,1-dimethylethyl)[2-[(4-methoxyphenyl)amino]-2-oxo-1-phenylethyl]amino]-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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.538
Molar Refractivity: 132.4±0.5 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 5.14
ACD/LogD (pH 5.5): 3.61
ACD/BCF (pH 5.5): 317.75
ACD/KOC (pH 5.5): 2088.44
ACD/LogD (pH 7.4): 3.57
ACD/BCF (pH 7.4): 291.09
ACD/KOC (pH 7.4): 1913.27
Polar Surface Area: 100 Å2
Polarizability: 52.5±0.5 10-24cm3
Surface Tension: 38.5±7.0 dyne/cm
Molar Volume: 423.4±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) =  3.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  644.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  280.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.57E-018  (Modified Grain method)
    Subcooled liquid VP: 5.66E-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):  0.6767
       log Kow used: 3.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  92.606 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.10E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.825E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.77  (KowWin est)
  Log Kaw used:  -16.066  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.836
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8364
   Biowin2 (Non-Linear Model)     :   0.9109
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5927  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3562  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0153
   Biowin6 (MITI Non-Linear Model):   0.0053
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9287
 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):  7.55E-013 Pa (5.66E-015 mm Hg)
  Log Koa (Koawin est  ): 19.836
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.98E+006 
       Octanol/air (Koa) model:  1.68E+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 =  40.4405 E-12 cm3/molecule-sec
      Half-Life =     0.264 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.174 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    :  906.2
      Log Koc:  2.957 

 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 = 2.202 (BCF = 159.3)
       log Kow used: 3.77 (estimated)

 Volatilization from Water:
    Henry LC:  2.1E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.042E+014  hours   (2.517E+013 days)
    Half-Life from Model Lake : 6.591E+015  hours   (2.746E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              20.77  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    20.52  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       0.00111         6.35         1000       
   Water     4.37            4.32e+003    1000       
   Soil      94.6            8.64e+003    1000       
   Sediment  1.01            3.89e+004    0          
     Persistence Time: 7.8e+003 hr

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