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Search term: MF = 'C_{17}H_{18}N_{2}O_{6}'
ChemSpider 2D Image | N-(2-Methoxy-4-nitrophenyl)-2-(4-methoxyphenoxy)propanamide | C17H18N2O6

N-(2-Methoxy-4-nitrophenyl)-2-(4-methoxyphenoxy)propanamide

  • Molecular FormulaC17H18N2O6
  • Average mass346.335 Da
  • Monoisotopic mass346.116486 Da
  • ChemSpider ID2069140

More details:

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

N-(2-Methoxy-4-nitrophenyl)-2-(4-methoxyphenoxy)propanamid [German] [ACD/IUPAC Name]
N-(2-Methoxy-4-nitrophenyl)-2-(4-methoxyphenoxy)propanamide [ACD/IUPAC Name]
N-(2-Méthoxy-4-nitrophényl)-2-(4-méthoxyphénoxy)propanamide [French] [ACD/IUPAC Name]
Propanamide, N-(2-methoxy-4-nitrophenyl)-2-(4-methoxyphenoxy)- [ACD/Index Name]

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

BIM-0002231.P001 [DBID]
CBMicro_002194 [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: 562.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.6±3.0 kJ/mol
Flash Point: 294.2±30.1 °C
Index of Refraction: 1.598
Molar Refractivity: 91.3±0.3 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.82
ACD/LogD (pH 5.5): 2.89
ACD/BCF (pH 5.5): 92.11
ACD/KOC (pH 5.5): 886.50
ACD/LogD (pH 7.4): 2.89
ACD/BCF (pH 7.4): 92.11
ACD/KOC (pH 7.4): 886.43
Polar Surface Area: 103 Å2
Polarizability: 36.2±0.5 10-24cm3
Surface Tension: 49.3±3.0 dyne/cm
Molar Volume: 267.6±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) =  3.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  509.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.39E-010  (Modified Grain method)
    Subcooled liquid VP: 1.55E-008 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):  3.446
       log Kow used: 3.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.789 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.47E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.838E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.38  (KowWin est)
  Log Kaw used:  -12.848  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.228
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8835
   Biowin2 (Non-Linear Model)     :   0.9934
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0356  (months      )
   Biowin4 (Primary Survey Model) :   3.6765  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2146
   Biowin6 (MITI Non-Linear Model):   0.0144
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4844
 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):  2.07E-006 Pa (1.55E-008 mm Hg)
  Log Koa (Koawin est  ): 16.228
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.45 
       Octanol/air (Koa) model:  4.15E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.981 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.0086 E-12 cm3/molecule-sec
      Half-Life =     0.345 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.139 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.986 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2921
      Log Koc:  3.466 

 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 = 1.903 (BCF = 79.95)
       log Kow used: 3.38 (estimated)

 Volatilization from Water:
    Henry LC:  3.47E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.14E+011  hours   (1.308E+010 days)
    Half-Life from Model Lake : 3.426E+012  hours   (1.427E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              10.58  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.41  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       1.39e-006       8.28         1000       
   Water     9.44            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.601           1.3e+004     0          
     Persistence Time: 2.8e+003 hr

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