ChemSpider 2D Image | 2-Methoxy-4-{(E)-[(2-methyl-3-nitrophenyl)imino]methyl}phenyl acetate | C17H16N2O5

2-Methoxy-4-{(E)-[(2-methyl-3-nitrophenyl)imino]methyl}phenyl acetate

  • Molecular FormulaC17H16N2O5
  • Average mass328.319 Da
  • Monoisotopic mass328.105927 Da
  • ChemSpider ID617403

  • Double-bond stereo - Double-bond stereo

More details:

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

2-Methoxy-4-{(E)-[(2-methyl-3-nitrophenyl)imino]methyl}phenyl acetate [ACD/IUPAC Name]
2-Methoxy-4-{(E)-[(2-methyl-3-nitrophenyl)imino]methyl}phenyl-acetat [German] [ACD/IUPAC Name]
Acétate de 2-méthoxy-4-{(E)-[(2-méthyl-3-nitrophényl)imino]méthyl}phényle [French] [ACD/IUPAC Name]
Phenol, 2-methoxy-4-[(E)-[(2-methyl-3-nitrophenyl)imino]methyl]-, acetate (ester) [ACD/Index Name]
(E)-2-methoxy-4-(((2-methyl-3-nitrophenyl)imino)methyl)phenyl acetate
1164552-27-5 [RN]
2-METHOXY-4-[(1E)-[(2-METHYL-3-NITROPHENYL)IMINO]METHYL]PHENYL ACETATE
2-methoxy-4-{[(2-methyl-3-nitrophenyl)imino]methyl}phenyl acetate
4-[({3-nitro-2-methylphenyl}imino)methyl]-2-methoxyphenyl acetate
4-[(1E)-2-(2-methyl-3-nitrophenyl)-2-azavinyl]-2-methoxyphenyl acetate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/11481519 [DBID]
MLS000700123 [DBID]
SMR000228572 [DBID]
ZINC00095932 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 461.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.2±3.0 kJ/mol
    Flash Point: 233.0±28.7 °C
    Index of Refraction: 1.570
    Molar Refractivity: 87.6±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.81
    ACD/LogD (pH 5.5): 3.32
    ACD/BCF (pH 5.5): 196.58
    ACD/KOC (pH 5.5): 1525.09
    ACD/LogD (pH 7.4): 3.32
    ACD/BCF (pH 7.4): 196.64
    ACD/KOC (pH 7.4): 1525.50
    Polar Surface Area: 94 Å2
    Polarizability: 34.7±0.5 10-24cm3
    Surface Tension: 44.1±7.0 dyne/cm
    Molar Volume: 267.0±7.0 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) =  3.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  439.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.34E-008  (Modified Grain method)
    Subcooled liquid VP: 9.02E-007 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):  4.553
       log Kow used: 3.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.5056 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.05E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.220E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.82  (KowWin est)
  Log Kaw used:  -7.904  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.724
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6470
   Biowin2 (Non-Linear Model)     :   0.9395
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3113  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5032  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1686
   Biowin6 (MITI Non-Linear Model):   0.0140
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0985
 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):  0.00012 Pa (9.02E-007 mm Hg)
  Log Koa (Koawin est  ): 11.724
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0249 
       Octanol/air (Koa) model:  0.13 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.474 
       Mackay model           :  0.666 
       Octanol/air (Koa) model:  0.912 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.1188 E-12 cm3/molecule-sec
      Half-Life =     0.260 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.121 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.57 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.291E+004
      Log Koc:  4.111 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.480E-001  L/mol-sec
  Kb Half-Life at pH 8:       9.460  days   
  Kb Half-Life at pH 7:      94.598  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.243 (BCF = 174.9)
       log Kow used: 3.82 (estimated)

 Volatilization from Water:
    Henry LC:  3.05E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.478E+006  hours   (1.449E+005 days)
    Half-Life from Model Lake : 3.795E+007  hours   (1.581E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              22.57  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    22.31  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       0.00476         6.24         1000       
   Water     11.3            900          1000       
   Soil      87              1.8e+003     1000       
   Sediment  1.74            8.1e+003     0          
     Persistence Time: 1.84e+003 hr

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