ChemSpider 2D Image | 2-Methoxy-N-(2-methoxy-5-nitrophenyl)acetamide | C10H12N2O5

2-Methoxy-N-(2-methoxy-5-nitrophenyl)acetamide

  • Molecular FormulaC10H12N2O5
  • Average mass240.213 Da
  • Monoisotopic mass240.074615 Da
  • ChemSpider ID641663

More details:

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

2-Methoxy-N-(2-methoxy-5-nitrophenyl)acetamid [German] [ACD/IUPAC Name]
2-Methoxy-N-(2-methoxy-5-nitrophenyl)acetamide [ACD/IUPAC Name]
2-Méthoxy-N-(2-méthoxy-5-nitrophényl)acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-methoxy-N-(2-methoxy-5-nitrophenyl)- [ACD/Index Name]
667408-79-9 [RN]
MFCD03576131

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

MLS000664011 [DBID]
SMR000270614 [DBID]
ZINC00149959 [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: 410.4±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.3±3.0 kJ/mol
    Flash Point: 202.0±27.3 °C
    Index of Refraction: 1.578
    Molar Refractivity: 60.1±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.38
    ACD/LogD (pH 5.5): 1.32
    ACD/BCF (pH 5.5): 5.97
    ACD/KOC (pH 5.5): 125.09
    ACD/LogD (pH 7.4): 1.32
    ACD/BCF (pH 7.4): 5.97
    ACD/KOC (pH 7.4): 125.08
    Polar Surface Area: 93 Å2
    Polarizability: 23.8±0.5 10-24cm3
    Surface Tension: 50.3±3.0 dyne/cm
    Molar Volume: 181.2±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) =  0.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  408.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.6E-007  (Modified Grain method)
    Subcooled liquid VP: 5.04E-006 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):  1953
       log Kow used: 0.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13682 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.19E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.589E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.87  (KowWin est)
  Log Kaw used:  -11.313  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.183
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3228
   Biowin2 (Non-Linear Model)     :   0.1977
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3777  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6656  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2081
   Biowin6 (MITI Non-Linear Model):   0.0202
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4445
 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):  0.000672 Pa (5.04E-006 mm Hg)
  Log Koa (Koawin est  ): 12.183
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00446 
       Octanol/air (Koa) model:  0.374 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.139 
       Mackay model           :  0.263 
       Octanol/air (Koa) model:  0.968 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.3382 E-12 cm3/molecule-sec
      Half-Life =     1.458 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.491 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.201 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: 0.87 (estimated)

 Volatilization from Water:
    Henry LC:  1.19E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.626E+009  hours   (3.177E+008 days)
    Half-Life from Model Lake : 8.319E+010  hours   (3.466E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       1.89e-006       35           1000       
   Water     42              900          1000       
   Soil      58              1.8e+003     1000       
   Sediment  0.0865          8.1e+003     0          
     Persistence Time: 1.04e+003 hr

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