ChemSpider 2D Image | 2-Acetylamino-5-nitroanisole | C9H10N2O4

2-Acetylamino-5-nitroanisole

  • Molecular FormulaC9H10N2O4
  • Average mass210.187 Da
  • Monoisotopic mass210.064056 Da
  • ChemSpider ID60095

More details:

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

202-234-0 [EINECS]
2-Acetylamino-5-nitroanisole
2'-METHOXY-4'-NITROACETANILIDE
93-27-6 [RN]
Acetamide, N-(2-methoxy-4-nitrophenyl)- [ACD/Index Name]
MFCD00024461 [MDL number]
N-(2-Methoxy-4-nitrophenyl)acetamid [German] [ACD/IUPAC Name]
N-(2-Methoxy-4-nitrophenyl)acetamide [ACD/IUPAC Name]
N-(2-Méthoxy-4-nitrophényl)acétamide [French] [ACD/IUPAC Name]
5-Nitro-2-(acetylamino)anisole
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

39XSR5VP2J [DBID]
CCRIS 1979 [DBID]
UNII:39XSR5VP2J [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: 409.5±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.2±3.0 kJ/mol
    Flash Point: 201.4±24.6 °C
    Index of Refraction: 1.594
    Molar Refractivity: 53.7±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.86
    ACD/LogD (pH 5.5): 1.45
    ACD/BCF (pH 5.5): 7.48
    ACD/KOC (pH 5.5): 146.99
    ACD/LogD (pH 7.4): 1.45
    ACD/BCF (pH 7.4): 7.48
    ACD/KOC (pH 7.4): 146.99
    Polar Surface Area: 84 Å2
    Polarizability: 21.3±0.5 10-24cm3
    Surface Tension: 51.0±3.0 dyne/cm
    Molar Volume: 158.4±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) =  1.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  385.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  158.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.04E-007  (Modified Grain method)
    Subcooled liquid VP: 1.89E-005 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):  1636
       log Kow used: 1.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2190.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.44E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.359E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.15  (KowWin est)
  Log Kaw used:  -10.230  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.380
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6845
   Biowin2 (Non-Linear Model)     :   0.9209
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4528  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7187  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2466
   Biowin6 (MITI Non-Linear Model):   0.0343
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2133
 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):  0.00252 Pa (1.89E-005 mm Hg)
  Log Koa (Koawin est  ): 11.380
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00119 
       Octanol/air (Koa) model:  0.0589 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0412 
       Mackay model           :  0.087 
       Octanol/air (Koa) model:  0.825 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.2739 E-12 cm3/molecule-sec
      Half-Life =     4.704 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    56.445 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0641 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  31.93
      Log Koc:  1.504 

 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 = 0.188 (BCF = 1.541)
       log Kow used: 1.15 (estimated)

 Volatilization from Water:
    Henry LC:  1.44E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.895E+008  hours   (2.456E+007 days)
    Half-Life from Model Lake : 6.431E+009  hours   (2.679E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       1.91e-005       113          1000       
   Water     38.8            900          1000       
   Soil      61.2            1.8e+003     1000       
   Sediment  0.0849          8.1e+003     0          
     Persistence Time: 1.09e+003 hr

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