ChemSpider 2D Image | 4-Acetamido-3-ethoxynitrobenzene | C10H12N2O4

4-Acetamido-3-ethoxynitrobenzene

  • Molecular FormulaC10H12N2O4
  • Average mass224.213 Da
  • Monoisotopic mass224.079712 Da
  • ChemSpider ID2152665

More details:

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

116496-76-5 [RN]
4-Acetamido-3-ethoxynitrobenzene
Acetamide, N-(2-ethoxy-4-nitrophenyl)- [ACD/Index Name]
N-(2-Ethoxy-4-nitrophenyl)acetamid [German] [ACD/IUPAC Name]
N-(2-Ethoxy-4-nitrophenyl)acetamide [ACD/IUPAC Name]
N-(2-Éthoxy-4-nitrophényl)acétamide [French] [ACD/IUPAC Name]
2'-Ethoxy-4'-nitroacetanilide
4-Acetamido-3-ethoxynitrobenzene|N-(2-Ethoxy-4-nitrophenyl)acetamide
601-432-8 [EINECS]
Acetamide,N-(2-ethoxy-4-nitrophenyl)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BIM-0030123.P001 [DBID]
CBMicro_030367 [DBID]
CDS1_004703 [DBID]
DivK1c_005743 [DBID]
ZINC05061120 [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: 416.2±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.9±3.0 kJ/mol
    Flash Point: 205.5±24.6 °C
    Index of Refraction: 1.582
    Molar Refractivity: 58.4±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.39
    ACD/LogD (pH 5.5): 1.59
    ACD/BCF (pH 5.5): 9.57
    ACD/KOC (pH 5.5): 175.33
    ACD/LogD (pH 7.4): 1.59
    ACD/BCF (pH 7.4): 9.57
    ACD/KOC (pH 7.4): 175.33
    Polar Surface Area: 84 Å2
    Polarizability: 23.1±0.5 10-24cm3
    Surface Tension: 49.1±3.0 dyne/cm
    Molar Volume: 174.9±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) =  1.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  396.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  164.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.64E-007  (Modified Grain method)
    Subcooled liquid VP: 9.9E-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):  525.2
       log Kow used: 1.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  678.59 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.91E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.045E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.64  (KowWin est)
  Log Kaw used:  -10.107  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.747
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6778
   Biowin2 (Non-Linear Model)     :   0.9051
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4218  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6984  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2543
   Biowin6 (MITI Non-Linear Model):   0.0351
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1873
 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):  0.00132 Pa (9.9E-006 mm Hg)
  Log Koa (Koawin est  ): 11.747
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00227 
       Octanol/air (Koa) model:  0.137 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0759 
       Mackay model           :  0.154 
       Octanol/air (Koa) model:  0.916 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.6177 E-12 cm3/molecule-sec
      Half-Life =     1.404 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.849 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.115 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  58.9
      Log Koc:  1.770 

 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 = 0.566 (BCF = 3.681)
       log Kow used: 1.64 (estimated)

 Volatilization from Water:
    Henry LC:  1.91E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.59E+008  hours   (1.913E+007 days)
    Half-Life from Model Lake : 5.007E+009  hours   (2.086E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.02  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.93  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       2.31e-005       33.7         1000       
   Water     30.1            900          1000       
   Soil      69.8            1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.25e+003 hr

    Click to predict properties on the Chemicalize site


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