ChemSpider 2D Image | N-(4-Nitrophenyl)-2-(1-piperidinyl)acetamide | C13H17N3O3

N-(4-Nitrophenyl)-2-(1-piperidinyl)acetamide

  • Molecular FormulaC13H17N3O3
  • Average mass263.292 Da
  • Monoisotopic mass263.126984 Da
  • ChemSpider ID188277

More details:

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

1-Piperidineacetamide, N-(4-nitrophenyl)- [ACD/Index Name]
N-(4-Nitrophenyl)-2-(1-piperidinyl)acetamid [German] [ACD/IUPAC Name]
N-(4-Nitrophenyl)-2-(1-piperidinyl)acetamide [ACD/IUPAC Name]
N-(4-Nitrophényl)-2-(1-pipéridinyl)acétamide [French] [ACD/IUPAC Name]
N-(4-nitrophenyl)-2-(piperidin-1-yl)acetamide
1-Piperidineacetanilide, 4'-nitro-
1-PIPERIDINEACETANILIDE,4'-NITRO-
38367-22-5 [RN]
4'-Nitro-1-piperidineacetanilide
5-20-03-00009 [Beilstein]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A0633/0029382 [DBID]
BAS 00552760 [DBID]
BRN 0260214 [DBID]
IEM-208 [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: 475.8±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.9±3.0 kJ/mol
    Flash Point: 241.6±24.6 °C
    Index of Refraction: 1.606
    Molar Refractivity: 71.7±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.14
    ACD/LogD (pH 5.5): 0.86
    ACD/BCF (pH 5.5): 1.01
    ACD/KOC (pH 5.5): 11.13
    ACD/LogD (pH 7.4): 2.38
    ACD/BCF (pH 7.4): 33.23
    ACD/KOC (pH 7.4): 365.15
    Polar Surface Area: 78 Å2
    Polarizability: 28.4±0.5 10-24cm3
    Surface Tension: 57.1±3.0 dyne/cm
    Molar Volume: 207.9±3.0 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) =  2.60
    Log Kow (Exper. database match) =  2.72
       Exper. Ref:  Hansch,C & Leo,A (1985)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  441.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.66E-008  (Modified Grain method)
    Subcooled liquid VP: 7.88E-007 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):  38.61
       log Kow used: 2.72 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7247.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.49E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.490E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.72  (exp database)
  Log Kaw used:  -10.992  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.712
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3220
   Biowin2 (Non-Linear Model)     :   0.0589
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1387  (months      )
   Biowin4 (Primary Survey Model) :   3.2769  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0360
   Biowin6 (MITI Non-Linear Model):   0.0048
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9765
 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):  0.000105 Pa (7.88E-007 mm Hg)
  Log Koa (Koawin est  ): 13.712
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0286 
       Octanol/air (Koa) model:  12.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.508 
       Mackay model           :  0.696 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  99.6737 E-12 cm3/molecule-sec
      Half-Life =     0.107 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.288 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.602 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  785.3
      Log Koc:  2.895 

 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 = 1.394 (BCF = 24.8)
       log Kow used: 2.72 (expkow database)

 Volatilization from Water:
    Henry LC:  2.49E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.815E+009  hours   (1.59E+008 days)
    Half-Life from Model Lake : 4.162E+010  hours   (1.734E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               3.90  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.79  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       3.23e-006       2.58         1000       
   Water     12.5            1.44e+003    1000       
   Soil      87.4            2.88e+003    1000       
   Sediment  0.166           1.3e+004     0          
     Persistence Time: 2.53e+003 hr

    Click to predict properties on the Chemicalize site


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