ChemSpider 2D Image | (2E)-1-(2,3-Dihydro-1,4-benzodioxin-6-yl)-3-(4-nitrophenyl)-2-propen-1-one | C17H13NO5

(2E)-1-(2,3-Dihydro-1,4-benzodioxin-6-yl)-3-(4-nitrophenyl)-2-propen-1-one

  • Molecular FormulaC17H13NO5
  • Average mass311.289 Da
  • Monoisotopic mass311.079376 Da
  • ChemSpider ID4448571

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-1-(2,3-Dihydro-1,4-benzodioxin-6-yl)-3-(4-nitrophenyl)-2-propen-1-on [German] [ACD/IUPAC Name]
(2E)-1-(2,3-Dihydro-1,4-benzodioxin-6-yl)-3-(4-nitrophenyl)-2-propen-1-one [ACD/IUPAC Name]
(2E)-1-(2,3-Dihydro-1,4-benzodioxin-6-yl)-3-(4-nitrophényl)-2-propén-1-one [French] [ACD/IUPAC Name]
2-Propen-1-one, 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-nitrophenyl)-, (2E)- [ACD/Index Name]
(2E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-nitrophenyl)prop-2-en-1-one
(2E)-1-(2H,3H-benzo[e]1,4-dioxan-6-yl)-3-(4-nitrophenyl)prop-2-en-1-one
1-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-3-(4-nitro-phenyl)-propenone
Propenone, 1-(benzo[b]dioxane-6-yl)-3-(4-nitrophenyl)-

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

A0936/0043816 [DBID]
BAS 00643005 [DBID]
ZINC04416169 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 492.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.9±3.0 kJ/mol
Flash Point: 214.4±30.7 °C
Index of Refraction: 1.653
Molar Refractivity: 84.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.96
ACD/LogD (pH 5.5): 3.22
ACD/BCF (pH 5.5): 165.09
ACD/KOC (pH 5.5): 1346.03
ACD/LogD (pH 7.4): 3.22
ACD/BCF (pH 7.4): 165.09
ACD/KOC (pH 7.4): 1346.03
Polar Surface Area: 81 Å2
Polarizability: 33.5±0.5 10-24cm3
Surface Tension: 60.0±3.0 dyne/cm
Molar Volume: 230.6±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) =  3.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  446.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.2E-008  (Modified Grain method)
    Subcooled liquid VP: 6.02E-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):  4.197
       log Kow used: 3.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.2027 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.41E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.171E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.52  (KowWin est)
  Log Kaw used:  -10.239  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.759
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5650
   Biowin2 (Non-Linear Model)     :   0.5308
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2029  (months      )
   Biowin4 (Primary Survey Model) :   3.4223  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2160
   Biowin6 (MITI Non-Linear Model):   0.0177
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4689
 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):  8.03E-005 Pa (6.02E-007 mm Hg)
  Log Koa (Koawin est  ): 13.759
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0374 
       Octanol/air (Koa) model:  14.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.574 
       Mackay model           :  0.749 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.9414 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  53.6014 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.520 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.395 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.662 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2379
      Log Koc:  3.376 

 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 = 1.174 (BCF = 14.93)
       log Kow used: 3.52 (estimated)

 Volatilization from Water:
    Henry LC:  1.41E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.326E+008  hours   (3.053E+007 days)
    Half-Life from Model Lake : 7.992E+009  hours   (3.33E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              13.49  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.31  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       1.93e-005       4.23         1000       
   Water     9.16            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.83            1.3e+004     0          
     Persistence Time: 2.83e+003 hr

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