ChemSpider 2D Image | Ethyl 4-methoxy-2-nitrobenzoate | C10H11NO5

Ethyl 4-methoxy-2-nitrobenzoate

  • Molecular FormulaC10H11NO5
  • Average mass225.198 Da
  • Monoisotopic mass225.063721 Da
  • ChemSpider ID721692

More details:

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

4-Méthoxy-2-nitrobenzoate d'éthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-methoxy-2-nitro-, ethyl ester [ACD/Index Name]
Ethyl 4-methoxy-2-nitrobenzoate [ACD/IUPAC Name]
Ethyl-4-methoxy-2-nitrobenzoat [German] [ACD/IUPAC Name]
Ethyl-4-methoxy-2-nitrobenzolcarboxylat
[13324-13-5] [RN]
13324-13-5 [RN]
4-Methoxy-2-nitrobenzoic acid ethyl ester
4-Methoxy-2-nitro-benzoic acid ethyl ester
AC1LGSKI
More...

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

AE-562/12222934 [DBID]
ZINC00346099 [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: 348.1±22.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 59.2±3.0 kJ/mol
    Flash Point: 157.8±24.3 °C
    Index of Refraction: 1.534
    Molar Refractivity: 55.9±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.57
    ACD/LogD (pH 5.5): 2.57
    ACD/BCF (pH 5.5): 52.77
    ACD/KOC (pH 5.5): 594.96
    ACD/LogD (pH 7.4): 2.57
    ACD/BCF (pH 7.4): 52.77
    ACD/KOC (pH 7.4): 594.96
    Polar Surface Area: 81 Å2
    Polarizability: 22.2±0.5 10-24cm3
    Surface Tension: 44.5±3.0 dyne/cm
    Molar Volume: 179.7±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) =  2.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  325.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  104.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.24E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000495 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):  167.9
       log Kow used: 2.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  317.56 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.08E-008  atm-m3/mole
   Group Method:   1.65E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.454E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.22  (KowWin est)
  Log Kaw used:  -6.355  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.575
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6414
   Biowin2 (Non-Linear Model)     :   0.9742
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6140  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7205  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4684
   Biowin6 (MITI Non-Linear Model):   0.1441
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5524
 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):  0.066 Pa (0.000495 mm Hg)
  Log Koa (Koawin est  ): 8.575
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.55E-005 
       Octanol/air (Koa) model:  9.23E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00164 
       Mackay model           :  0.00362 
       Octanol/air (Koa) model:  0.00733 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.0987 E-12 cm3/molecule-sec
      Half-Life =     3.452 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    41.421 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00263 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  119.8
      Log Koc:  2.079 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.963E-002  L/mol-sec
  Kb Half-Life at pH 8:     202.433  days   
  Kb Half-Life at pH 7:       5.542  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.008 (BCF = 10.18)
       log Kow used: 2.22 (estimated)

 Volatilization from Water:
    Henry LC:  1.65E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       5326  hours   (221.9 days)
    Half-Life from Model Lake : 5.823E+004  hours   (2426 days)

 Removal In Wastewater Treatment:
    Total removal:               2.52  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.41  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.864           82.8         1000       
   Water     22.6            900          1000       
   Soil      76.4            1.8e+003     1000       
   Sediment  0.117           8.1e+003     0          
     Persistence Time: 1.17e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement