ChemSpider 2D Image | 1-Ethoxy-4-[(1E)-2-nitro-1-propen-1-yl]benzene | C11H13NO3

1-Ethoxy-4-[(1E)-2-nitro-1-propen-1-yl]benzene

  • Molecular FormulaC11H13NO3
  • Average mass207.226 Da
  • Monoisotopic mass207.089539 Da
  • ChemSpider ID4525239
  • Double-bond stereo - Double-bond stereo


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

1-Ethoxy-4-[(1E)-2-nitro-1-propen-1-yl]benzene [ACD/IUPAC Name]
1-Éthoxy-4-[(1E)-2-nitro-1-propén-1-yl]benzène [French] [ACD/IUPAC Name]
1-Ethoxy-4-[(1E)-2-nitro-1-propen-1-yl]benzol [German] [ACD/IUPAC Name]
Benzene, 1-ethoxy-4-[(1E)-2-nitro-1-propen-1-yl]- [ACD/Index Name]
Ethyl 4-[(1E)-2-nitroprop-1-en-1-yl]phenyl ether
(E)-1-ethoxy-4-(2-nitroprop-1-en-1-yl)benzene
134040-23-6 [RN]
1-Ethoxy-4-(2-nitro-propenyl)-benzene
1-Ethoxy-4-[(1E)-2-nitro-1-propenyl]benzene
1-ethoxy-4-[(1E)-2-nitroprop-1-en-1-yl]benzene
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02566686 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 335.1±17.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.5±3.0 kJ/mol
Flash Point: 147.7±22.9 °C
Index of Refraction: 1.560
Molar Refractivity: 59.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.17
ACD/LogD (pH 5.5): 2.79
ACD/BCF (pH 5.5): 78.29
ACD/KOC (pH 5.5): 789.13
ACD/LogD (pH 7.4): 2.79
ACD/BCF (pH 7.4): 78.29
ACD/KOC (pH 7.4): 789.13
Polar Surface Area: 55 Å2
Polarizability: 23.5±0.5 10-24cm3
Surface Tension: 40.0±3.0 dyne/cm
Molar Volume: 183.5±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) =  3.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  309.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  86.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000308  (Modified Grain method)
    Subcooled liquid VP: 0.0012 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):  39.37
       log Kow used: 3.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  59.299 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.28E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.133E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.07  (KowWin est)
  Log Kaw used:  -4.757  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.827
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7808
   Biowin2 (Non-Linear Model)     :   0.9101
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6831  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6259  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3802
   Biowin6 (MITI Non-Linear Model):   0.2393
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4257
 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):  0.16 Pa (0.0012 mm Hg)
  Log Koa (Koawin est  ): 7.827
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.87E-005 
       Octanol/air (Koa) model:  1.65E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000677 
       Mackay model           :  0.0015 
       Octanol/air (Koa) model:  0.00132 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.0366 E-12 cm3/molecule-sec
      Half-Life =     0.243 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.915 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.365000 E-17 cm3/molecule-sec
      Half-Life =     0.840 Days (at 7E11 mol/cm3)
      Half-Life =     20.149 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00109 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1380
      Log Koc:  3.140 

 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 = 1.661 (BCF = 45.82)
       log Kow used: 3.07 (estimated)

 Volatilization from Water:
    Henry LC:  4.28E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1971  hours   (82.11 days)
    Half-Life from Model Lake : 2.162E+004  hours   (900.8 days)

 Removal In Wastewater Treatment:
    Total removal:               6.35  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.20  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.19            4.52         1000       
   Water     19              900          1000       
   Soil      80.3            1.8e+003     1000       
   Sediment  0.506           8.1e+003     0          
     Persistence Time: 1.05e+003 hr




                    

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