ChemSpider 2D Image | 2-Methoxy-N-(1-{2-[(4-methoxy-2-nitrophenyl)amino]-2-oxoethyl}-4-piperidinyl)acetamide | C17H24N4O6

2-Methoxy-N-(1-{2-[(4-methoxy-2-nitrophenyl)amino]-2-oxoethyl}-4-piperidinyl)acetamide

  • Molecular FormulaC17H24N4O6
  • Average mass380.396 Da
  • Monoisotopic mass380.169586 Da
  • ChemSpider ID2471934

More details:

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

1-Piperidineacetamide, 4-[(2-methoxyacetyl)amino]-N-(4-methoxy-2-nitrophenyl)- [ACD/Index Name]
2-Methoxy-N-(1-{2-[(4-methoxy-2-nitrophenyl)amino]-2-oxoethyl}-4-piperidinyl)acetamid [German] [ACD/IUPAC Name]
2-Methoxy-N-(1-{2-[(4-methoxy-2-nitrophenyl)amino]-2-oxoethyl}-4-piperidinyl)acetamide [ACD/IUPAC Name]
2-Méthoxy-N-(1-{2-[(4-méthoxy-2-nitrophényl)amino]-2-oxoéthyl}-4-pipéridinyl)acétamide [French] [ACD/IUPAC Name]
2-[4-(2-Methoxy-acetylamino)-piperidin-1-yl]-N-(4-methoxy-2-nitro-phenyl)-acetamide
2-[4-[(2-methoxyacetyl)amino]piperidino]-N-(4-methoxy-2-nitro-phenyl)acetamide
2-METHOXY-N-(1-{[(4-METHOXY-2-NITROPHENYL)CARBAMOYL]METHYL}PIPERIDIN-4-YL)ACETAMIDE

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

ASN 06461740 [DBID]
MLS000558822 [DBID]
SMR000173402 [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: 648.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.7±3.0 kJ/mol
Flash Point: 346.2±31.5 °C
Index of Refraction: 1.578
Molar Refractivity: 96.6±0.4 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 0.86
ACD/LogD (pH 5.5): 0.40
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 23.34
ACD/LogD (pH 7.4): 0.88
ACD/BCF (pH 7.4): 2.72
ACD/KOC (pH 7.4): 70.71
Polar Surface Area: 126 Å2
Polarizability: 38.3±0.5 10-24cm3
Surface Tension: 57.8±5.0 dyne/cm
Molar Volume: 290.8±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) =  0.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  605.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  261.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.39E-013  (Modified Grain method)
    Subcooled liquid VP: 5.42E-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):  50.37
       log Kow used: 0.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.3723e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.41E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.381E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.24  (KowWin est)
  Log Kaw used:  -15.239  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.479
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2610
   Biowin2 (Non-Linear Model)     :   0.0510
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7589  (months      )
   Biowin4 (Primary Survey Model) :   3.3808  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0264
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5019
 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):  7.23E-009 Pa (5.42E-011 mm Hg)
  Log Koa (Koawin est  ): 15.479
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  415 
       Octanol/air (Koa) model:  740 
   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 = 121.5170 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.056 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    :  114.6
      Log Koc:  2.059 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.24 (estimated)

 Volatilization from Water:
    Henry LC:  1.41E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.099E+013  hours   (3.374E+012 days)
    Half-Life from Model Lake : 8.835E+014  hours   (3.681E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       4.77e-006       2.11         1000       
   Water     48.3            1.44e+003    1000       
   Soil      51.6            2.88e+003    1000       
   Sediment  0.0954          1.3e+004     0          
     Persistence Time: 1.19e+003 hr

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