ChemSpider 2D Image | 2-(Cyclooctylamino)-2-oxoethyl N-(3-methyl-4-nitrobenzoyl)glycinate | C20H27N3O6

2-(Cyclooctylamino)-2-oxoethyl N-(3-methyl-4-nitrobenzoyl)glycinate

  • Molecular FormulaC20H27N3O6
  • Average mass405.445 Da
  • Monoisotopic mass405.189972 Da
  • ChemSpider ID3134898

More details:

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

2-(Cyclooctylamino)-2-oxoethyl N-(3-methyl-4-nitrobenzoyl)glycinate [ACD/IUPAC Name]
2-(Cyclooctylamino)-2-oxoethyl-N-(3-methyl-4-nitrobenzoyl)glycinat [German] [ACD/IUPAC Name]
Glycine, N-(3-methyl-4-nitrobenzoyl)-, 2-(cyclooctylamino)-2-oxoethyl ester [ACD/Index Name]
N-(3-Méthyl-4-nitrobenzoyl)glycinate de 2-(cyclooctylamino)-2-oxoéthyle [French] [ACD/IUPAC Name]

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

ZINC05944089 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 644.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.1±3.0 kJ/mol
Flash Point: 343.7±31.5 °C
Index of Refraction: 1.562
Molar Refractivity: 104.9±0.4 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.80
ACD/LogD (pH 5.5): 3.18
ACD/BCF (pH 5.5): 152.86
ACD/KOC (pH 5.5): 1273.86
ACD/LogD (pH 7.4): 3.18
ACD/BCF (pH 7.4): 152.84
ACD/KOC (pH 7.4): 1273.75
Polar Surface Area: 130 Å2
Polarizability: 41.6±0.5 10-24cm3
Surface Tension: 54.8±5.0 dyne/cm
Molar Volume: 323.8±5.0 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) =  3.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  630.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  273.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.13E-014  (Modified Grain method)
    Subcooled liquid VP: 1.17E-011 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):  1.645
       log Kow used: 3.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  405.91 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.21E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.908E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.33  (KowWin est)
  Log Kaw used:  -12.306  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.636
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8986
   Biowin2 (Non-Linear Model)     :   0.9917
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0905  (months      )
   Biowin4 (Primary Survey Model) :   3.7257  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2308
   Biowin6 (MITI Non-Linear Model):   0.0132
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7486
 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):  1.56E-009 Pa (1.17E-011 mm Hg)
  Log Koa (Koawin est  ): 15.636
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.92E+003 
       Octanol/air (Koa) model:  1.06E+003 
   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 =  35.6370 E-12 cm3/molecule-sec
      Half-Life =     0.300 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.602 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    :  1249
      Log Koc:  3.097 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.148E-001  L/mol-sec
  Kb Half-Life at pH 8:      15.584  days   
  Kb Half-Life at pH 7:     155.841  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.866 (BCF = 73.48)
       log Kow used: 3.33 (estimated)

 Volatilization from Water:
    Henry LC:  1.21E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.743E+010  hours   (4.06E+009 days)
    Half-Life from Model Lake : 1.063E+012  hours   (4.429E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               9.71  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.55  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       0.00816         7.2          1000       
   Water     9.78            1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  0.549           1.3e+004     0          
     Persistence Time: 2.7e+003 hr

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