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Search term: NNNHHINKYBKSLC (Found by InChIKey (skeleton match))

ChemSpider 2D Image | 2-(4-Methyl-3-nitrophenyl)-2-oxoethyl 4-(cyclohexylamino)-4-oxobutanoate | C19H24N2O6

2-(4-Methyl-3-nitrophenyl)-2-oxoethyl 4-(cyclohexylamino)-4-oxobutanoate

  • Molecular FormulaC19H24N2O6
  • Average mass376.404 Da
  • Monoisotopic mass376.163422 Da
  • ChemSpider ID1624178

More details:






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

2-(4-Methyl-3-nitrophenyl)-2-oxoethyl 4-(cyclohexylamino)-4-oxobutanoate [ACD/IUPAC Name]
2-(4-Methyl-3-nitrophenyl)-2-oxoethyl-4-(cyclohexylamino)-4-oxobutanoat [German] [ACD/IUPAC Name]
4-(Cyclohexylamino)-4-oxobutanoate de 2-(4-méthyl-3-nitrophényl)-2-oxoéthyle [French] [ACD/IUPAC Name]
Butanoic acid, 4-(cyclohexylamino)-4-oxo-, 2-(4-methyl-3-nitrophenyl)-2-oxoethyl ester [ACD/Index Name]
2-(4-METHYL-3-NITROPHENYL)-2-OXOETHYL 3-(CYCLOHEXYLCARBAMOYL)PROPANOATE
N-Cyclohexyl-succinamic acid 2-(4-methyl-3-nitro-phenyl)-2-oxo-ethyl ester

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

ZINC02811595 [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: 580.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.8±3.0 kJ/mol
Flash Point: 304.8±28.7 °C
Index of Refraction: 1.557
Molar Refractivity: 96.7±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.04
ACD/LogD (pH 5.5): 3.06
ACD/BCF (pH 5.5): 125.18
ACD/KOC (pH 5.5): 1104.13
ACD/LogD (pH 7.4): 3.06
ACD/BCF (pH 7.4): 125.18
ACD/KOC (pH 7.4): 1104.13
Polar Surface Area: 118 Å2
Polarizability: 38.3±0.5 10-24cm3
Surface Tension: 53.7±5.0 dyne/cm
Molar Volume: 300.1±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) =  2.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  543.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.26E-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):  6.928
       log Kow used: 2.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  229.14 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.79E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.008E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.81  (KowWin est)
  Log Kaw used:  -13.626  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.436
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7091
   Biowin2 (Non-Linear Model)     :   0.8859
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1864  (months      )
   Biowin4 (Primary Survey Model) :   3.5399  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3183
   Biowin6 (MITI Non-Linear Model):   0.0274
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3066
 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  ): 16.436
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  10.4 
       Octanol/air (Koa) model:  6.7E+003 
   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 =  28.4264 E-12 cm3/molecule-sec
      Half-Life =     0.376 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.515 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  437.9
      Log Koc:  2.641 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.381E-001  L/mol-sec
  Kb Half-Life at pH 8:      10.869  days   
  Kb Half-Life at pH 7:     108.688  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.625 (BCF = 4.213)
       log Kow used: 2.81 (estimated)

 Volatilization from Water:
    Henry LC:  5.79E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.962E+012  hours   (8.174E+010 days)
    Half-Life from Model Lake :  2.14E+013  hours   (8.917E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               4.36  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.25  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       1.92e-006       9.03         1000       
   Water     11.8            1.44e+003    1000       
   Soil      88              2.88e+003    1000       
   Sediment  0.191           1.3e+004     0          
     Persistence Time: 2.59e+003 hr




                    

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