ChemSpider 2D Image | 2-Methoxy-4-[(E)-2-nitrovinyl]-1-propoxybenzene | C12H15NO4

2-Methoxy-4-[(E)-2-nitrovinyl]-1-propoxybenzene

  • Molecular FormulaC12H15NO4
  • Average mass237.252 Da
  • Monoisotopic mass237.100113 Da
  • ChemSpider ID12238809

  • Double-bond stereo - Double-bond stereo

More details:

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

2-Methoxy-4-[(E)-2-nitrovinyl]-1-propoxybenzene [ACD/IUPAC Name]
2-Méthoxy-4-[(E)-2-nitrovinyl]-1-propoxybenzène [French] [ACD/IUPAC Name]
2-Methoxy-4-[(E)-2-nitrovinyl]-1-propoxybenzol [German] [ACD/IUPAC Name]
Benzene, 2-methoxy-4-[(E)-2-nitroethenyl]-1-propoxy- [ACD/Index Name]
2-Methoxy-4-(2-nitro-vinyl)-1-propoxy-benzene
2-methoxy-4-[(1E)-2-nitroethenyl]-1-propoxybenzene
2-methoxy-4-[(E)-2-nitroethenyl]-1-propoxybenzene
2-methoxy-4-[(E)-2-nitroethenyl]phenyl propyl ether
4-((1E)-2-nitrovinyl)-2-methoxy-1-propoxybenzene
70622-82-1 [RN]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 369.0±27.0 °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: 158.3±25.7 °C
    Index of Refraction: 1.550
    Molar Refractivity: 66.2±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.03
    ACD/LogD (pH 5.5): 2.61
    ACD/BCF (pH 5.5): 56.50
    ACD/KOC (pH 5.5): 624.80
    ACD/LogD (pH 7.4): 2.61
    ACD/BCF (pH 7.4): 56.50
    ACD/KOC (pH 7.4): 624.80
    Polar Surface Area: 64 Å2
    Polarizability: 26.2±0.5 10-24cm3
    Surface Tension: 39.9±3.0 dyne/cm
    Molar Volume: 207.7±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) =  2.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  339.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  109.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.46E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000236 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):  71.72
       log Kow used: 2.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19.439 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.14E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.506E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.57  (KowWin est)
  Log Kaw used:  -6.058  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.628
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8984
   Biowin2 (Non-Linear Model)     :   0.9843
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5586  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6597  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5334
   Biowin6 (MITI Non-Linear Model):   0.4102
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6516
 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):  0.0315 Pa (0.000236 mm Hg)
  Log Koa (Koawin est  ): 8.628
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.53E-005 
       Octanol/air (Koa) model:  0.000104 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00343 
       Mackay model           :  0.00757 
       Octanol/air (Koa) model:  0.00827 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.1717 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  41.6917 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    3.195 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    3.079 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): 0.0055 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1119
      Log Koc:  3.049 

 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 = 1.282 (BCF = 19.15)
       log Kow used: 2.57 (estimated)

 Volatilization from Water:
    Henry LC:  2.14E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.214E+004  hours   (1756 days)
    Half-Life from Model Lake : 4.599E+005  hours   (1.916E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               3.31  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.21  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       0.108           6.24         1000       
   Water     18              900          1000       
   Soil      81.7            1.8e+003     1000       
   Sediment  0.168           8.1e+003     0          
     Persistence Time: 1.31e+003 hr

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