ChemSpider 2D Image | N-(2-Methoxy-5-nitrophenyl)-3-[3-(1-methyl-1,2,3,6-tetrahydro-4-pyridinyl)-1,2,4-oxadiazol-5-yl]propanamide | C18H21N5O5

N-(2-Methoxy-5-nitrophenyl)-3-[3-(1-methyl-1,2,3,6-tetrahydro-4-pyridinyl)-1,2,4-oxadiazol-5-yl]propanamide

  • Molecular FormulaC18H21N5O5
  • Average mass387.390 Da
  • Monoisotopic mass387.154266 Da
  • ChemSpider ID3622519

More details:

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

1,2,4-Oxadiazole-5-propanamide, N-(2-methoxy-5-nitrophenyl)-3-(1,2,3,6-tetrahydro-1-methyl-4-pyridinyl)- [ACD/Index Name]
N-(2-Methoxy-5-nitrophenyl)-3-[3-(1-methyl-1,2,3,6-tetrahydro-4-pyridinyl)-1,2,4-oxadiazol-5-yl]propanamid [German] [ACD/IUPAC Name]
N-(2-Methoxy-5-nitrophenyl)-3-[3-(1-methyl-1,2,3,6-tetrahydro-4-pyridinyl)-1,2,4-oxadiazol-5-yl]propanamide [ACD/IUPAC Name]
N-(2-Méthoxy-5-nitrophényl)-3-[3-(1-méthyl-1,2,3,6-tétrahydro-4-pyridinyl)-1,2,4-oxadiazol-5-yl]propanamide [French] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.614
Molar Refractivity: 100.5±0.3 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 2.44
ACD/LogD (pH 5.5): 0.28
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.76
ACD/LogD (pH 7.4): 1.85
ACD/BCF (pH 7.4): 12.68
ACD/KOC (pH 7.4): 177.09
Polar Surface Area: 126 Å2
Polarizability: 39.8±0.5 10-24cm3
Surface Tension: 63.0±3.0 dyne/cm
Molar Volume: 288.4±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) =  2.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  563.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.8E-012  (Modified Grain method)
    Subcooled liquid VP: 6.35E-010 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):  27.2
       log Kow used: 2.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1301.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.85E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.247E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.04  (KowWin est)
  Log Kaw used:  -17.121  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.161
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4495
   Biowin2 (Non-Linear Model)     :   0.1535
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7315  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1065  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3064
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8175
 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):  8.47E-008 Pa (6.35E-010 mm Hg)
  Log Koa (Koawin est  ): 19.161
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  35.4 
       Octanol/air (Koa) model:  3.56E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 185.4236 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.692 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3784
      Log Koc:  3.578 

 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 = 0.868 (BCF = 7.383)
       log Kow used: 2.04 (estimated)

 Volatilization from Water:
    Henry LC:  1.85E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.229E+015  hours   (2.595E+014 days)
    Half-Life from Model Lake : 6.795E+016  hours   (2.831E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.28  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.19  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       1.84e-009       0.253        1000       
   Water     22.3            4.32e+003    1000       
   Soil      77.6            8.64e+003    1000       
   Sediment  0.095           3.89e+004    0          
     Persistence Time: 3.12e+003 hr

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