ChemSpider 2D Image | MFCD00174865 | C11H13NO4

MFCD00174865

  • Molecular FormulaC11H13NO4
  • Average mass223.225 Da
  • Monoisotopic mass223.084457 Da
  • ChemSpider ID4812064

  • Double-bond stereo - Double-bond stereo

More details:

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

1-Ethoxy-2-methoxy-4-[(E)-2-nitrovinyl]benzene [ACD/IUPAC Name]
1-Éthoxy-2-méthoxy-4-[(E)-2-nitrovinyl]benzène [French] [ACD/IUPAC Name]
1-Ethoxy-2-methoxy-4-[(E)-2-nitrovinyl]benzol [German] [ACD/IUPAC Name]
Benzene, 1-ethoxy-2-methoxy-4-[(E)-2-nitroethenyl]- [ACD/Index Name]
MFCD00174865
1-ETHOXY-2-METHOXY-4-(2-NITRO-VINYL)-BENZENE
1-ethoxy-2-methoxy-4-[(E)-2-nitroethenyl]benzene
54110-88-2 [RN]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 356.2±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 57.8±3.0 kJ/mol
Flash Point: 158.2±25.7 °C
Index of Refraction: 1.557
Molar Refractivity: 61.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.50
ACD/LogD (pH 5.5): 2.12
ACD/BCF (pH 5.5): 24.14
ACD/KOC (pH 5.5): 339.92
ACD/LogD (pH 7.4): 2.12
ACD/BCF (pH 7.4): 24.14
ACD/KOC (pH 7.4): 339.92
Polar Surface Area: 64 Å2
Polarizability: 24.4±0.5 10-24cm3
Surface Tension: 40.4±3.0 dyne/cm
Molar Volume: 191.2±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) =  2.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  326.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  101.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.31E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000464 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):  224.2
       log Kow used: 2.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  62.984 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.61E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.089E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.08  (KowWin est)
  Log Kaw used:  -6.182  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.262
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9051
   Biowin2 (Non-Linear Model)     :   0.9871
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5896  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6799  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5258
   Biowin6 (MITI Non-Linear Model):   0.4043
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6256
 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):  0.0619 Pa (0.000464 mm Hg)
  Log Koa (Koawin est  ): 8.262
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.85E-005 
       Octanol/air (Koa) model:  4.49E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00175 
       Mackay model           :  0.00386 
       Octanol/air (Koa) model:  0.00358 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.9010 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  37.4210 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    3.575 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    3.430 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.105000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     0.210000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    10.914 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     5.457 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.00281 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  606.6
      Log Koc:  2.783 

 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 = 0.904 (BCF = 8.017)
       log Kow used: 2.08 (estimated)

 Volatilization from Water:
    Henry LC:  1.61E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.433E+004  hours   (2264 days)
    Half-Life from Model Lake : 5.929E+005  hours   (2.47E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.33  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.23  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       0.107           6.96         1000       
   Water     23.8            900          1000       
   Soil      76              1.8e+003     1000       
   Sediment  0.101           8.1e+003     0          
     Persistence Time: 1.2e+003 hr

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