ChemSpider 2D Image | N-(5-Chloro-2-methoxy-4-nitrophenyl)acetamide | C9H9ClN2O4

N-(5-Chloro-2-methoxy-4-nitrophenyl)acetamide

  • Molecular FormulaC9H9ClN2O4
  • Average mass244.632 Da
  • Monoisotopic mass244.025085 Da
  • ChemSpider ID2056108

More details:

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

Acetamide, N-(5-chloro-2-methoxy-4-nitrophenyl)- [ACD/Index Name]
N-(5-Chlor-2-methoxy-4-nitrophenyl)acetamid [German] [ACD/IUPAC Name]
N-(5-Chloro-2-methoxy-4-nitrophenyl)acetamide [ACD/IUPAC Name]
N-(5-Chloro-2-méthoxy-4-nitrophényl)acétamide [French] [ACD/IUPAC Name]
22521-37-5 [RN]
MFCD00276695 [MDL number]
N1-(5-chloro-2-methoxy-4-nitrophenyl)acetamide

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

ZINC04277069 [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: 430.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.6±3.0 kJ/mol
Flash Point: 214.0±28.7 °C
Index of Refraction: 1.605
Molar Refractivity: 58.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.47
ACD/LogD (pH 5.5): 2.01
ACD/BCF (pH 5.5): 19.77
ACD/KOC (pH 5.5): 294.70
ACD/LogD (pH 7.4): 2.01
ACD/BCF (pH 7.4): 19.77
ACD/KOC (pH 7.4): 294.70
Polar Surface Area: 84 Å2
Polarizability: 23.2±0.5 10-24cm3
Surface Tension: 52.8±3.0 dyne/cm
Molar Volume: 170.3±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) =  1.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  403.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  167.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.24E-007  (Modified Grain method)
    Subcooled liquid VP: 6.66E-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):  301
       log Kow used: 1.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  518.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.07E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.395E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.80  (KowWin est)
  Log Kaw used:  -10.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.159
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4857
   Biowin2 (Non-Linear Model)     :   0.4876
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1700  (months      )
   Biowin4 (Primary Survey Model) :   3.5036  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1420
   Biowin6 (MITI Non-Linear Model):   0.0093
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5201
 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):  0.000888 Pa (6.66E-006 mm Hg)
  Log Koa (Koawin est  ): 12.159
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00338 
       Octanol/air (Koa) model:  0.354 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.109 
       Mackay model           :  0.213 
       Octanol/air (Koa) model:  0.966 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.8759 E-12 cm3/molecule-sec
      Half-Life =     5.702 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    68.422 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.161 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  52.8
      Log Koc:  1.723 

 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 = 0.684 (BCF = 4.831)
       log Kow used: 1.80 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.558E+008  hours   (3.566E+007 days)
    Half-Life from Model Lake : 9.336E+009  hours   (3.89E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.10  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.00  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       9.85e-006       137          1000       
   Water     27.7            1.44e+003    1000       
   Soil      72.2            2.88e+003    1000       
   Sediment  0.0886          1.3e+004     0          
     Persistence Time: 1.71e+003 hr

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