ChemSpider 2D Image | N-{3-[(3-Cyano-4,6-dimethyl-5-nitro-2-pyridinyl)oxy]phenyl}-2-methoxybenzamide | C22H18N4O5

N-{3-[(3-Cyano-4,6-dimethyl-5-nitro-2-pyridinyl)oxy]phenyl}-2-methoxybenzamide

  • Molecular FormulaC22H18N4O5
  • Average mass418.402 Da
  • Monoisotopic mass418.127716 Da
  • ChemSpider ID1246697

More details:

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

Benzamide, N-[3-[(3-cyano-4,6-dimethyl-5-nitro-2-pyridinyl)oxy]phenyl]-2-methoxy- [ACD/Index Name]
N-{3-[(3-Cyan-4,6-dimethyl-5-nitro-2-pyridinyl)oxy]phenyl}-2-methoxybenzamid [German] [ACD/IUPAC Name]
N-{3-[(3-Cyano-4,6-dimethyl-5-nitro-2-pyridinyl)oxy]phenyl}-2-methoxybenzamide [ACD/IUPAC Name]
N-{3-[(3-Cyano-4,6-diméthyl-5-nitro-2-pyridinyl)oxy]phényl}-2-méthoxybenzamide [French] [ACD/IUPAC Name]
N-[3-(3-cyano-4,6-dimethyl-5-nitro(2-pyridyloxy))phenyl](2-methoxyphenyl)carboxamide
N-[3-(3-Cyano-4,6-dimethyl-5-nitro-pyridin-2-yloxy)-phenyl]-2-methoxy-benzamide
N-{3-[(3-cyano-4,6-dimethyl-5-nitropyridin-2-yl)oxy]phenyl}-2-methoxybenzamide

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

A3262/0138668 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 512.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.4±3.0 kJ/mol
Flash Point: 263.8±30.1 °C
Index of Refraction: 1.647
Molar Refractivity: 110.3±0.4 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.47
ACD/LogD (pH 5.5): 3.70
ACD/BCF (pH 5.5): 380.37
ACD/KOC (pH 5.5): 2446.35
ACD/LogD (pH 7.4): 3.70
ACD/BCF (pH 7.4): 380.37
ACD/KOC (pH 7.4): 2446.34
Polar Surface Area: 130 Å2
Polarizability: 43.7±0.5 10-24cm3
Surface Tension: 70.3±5.0 dyne/cm
Molar Volume: 303.5±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) =  3.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  629.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  273.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.32E-014  (Modified Grain method)
    Subcooled liquid VP: 1.25E-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):  0.8422
       log Kow used: 3.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.5826 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.76E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.517E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.27  (KowWin est)
  Log Kaw used:  -16.446  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.716
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9791
   Biowin2 (Non-Linear Model)     :   0.9973
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4882  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2744  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0159
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5353
 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):  1.67E-009 Pa (1.25E-011 mm Hg)
  Log Koa (Koawin est  ): 19.716
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.8E+003 
       Octanol/air (Koa) model:  1.28E+007 
   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 =  38.8253 E-12 cm3/molecule-sec
      Half-Life =     0.275 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.306 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    :  7980
      Log Koc:  3.902 

 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 = 1.817 (BCF = 65.55)
       log Kow used: 3.27 (estimated)

 Volatilization from Water:
    Henry LC:  8.76E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.367E+015  hours   (5.696E+013 days)
    Half-Life from Model Lake : 1.491E+016  hours   (6.214E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               8.76  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.62  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       2.28e-007       6.61         1000       
   Water     5.49            4.32e+003    1000       
   Soil      94.2            8.64e+003    1000       
   Sediment  0.316           3.89e+004    0          
     Persistence Time: 7.17e+003 hr

Click to predict properties on the Chemicalize site


Advertisement