ChemSpider 2D Image | (2E)-3-Phenyl-2-propen-1-yl 1-nitro-9,10-dioxo-9,10-dihydro-2-anthracenecarboxylate | C24H15NO6

(2E)-3-Phenyl-2-propen-1-yl 1-nitro-9,10-dioxo-9,10-dihydro-2-anthracenecarboxylate

  • Molecular FormulaC24H15NO6
  • Average mass413.379 Da
  • Monoisotopic mass413.089935 Da
  • ChemSpider ID6276035

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-Phenyl-2-propen-1-yl 1-nitro-9,10-dioxo-9,10-dihydro-2-anthracenecarboxylate [ACD/IUPAC Name]
(2E)-3-Phenyl-2-propen-1-yl-1-nitro-9,10-dioxo-9,10-dihydro-2-anthracencarboxylat [German] [ACD/IUPAC Name]
1-Nitro-9,10-dioxo-9,10-dihydro-2-anthracènecarboxylate de (2E)-3-phényl-2-propén-1-yle [French] [ACD/IUPAC Name]
2-Anthracenecarboxylic acid, 9,10-dihydro-1-nitro-9,10-dioxo-, (2E)-3-phenyl-2-propen-1-yl ester [ACD/Index Name]

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

ZINC06428511 [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: 640.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.6±3.0 kJ/mol
Flash Point: 264.1±33.5 °C
Index of Refraction: 1.690
Molar Refractivity: 112.4±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.28
ACD/LogD (pH 5.5): 4.70
ACD/BCF (pH 5.5): 2212.46
ACD/KOC (pH 5.5): 8626.97
ACD/LogD (pH 7.4): 4.70
ACD/BCF (pH 7.4): 2212.46
ACD/KOC (pH 7.4): 8626.97
Polar Surface Area: 106 Å2
Polarizability: 44.6±0.5 10-24cm3
Surface Tension: 65.7±3.0 dyne/cm
Molar Volume: 294.2±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) =  5.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  579.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.03E-013  (Modified Grain method)
    Subcooled liquid VP: 2.51E-010 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):  0.001696
       log Kow used: 5.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0011055 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.75E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.896E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.47  (KowWin est)
  Log Kaw used:  -12.712  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.182
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5616
   Biowin2 (Non-Linear Model)     :   0.4019
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2333  (months      )
   Biowin4 (Primary Survey Model) :   3.3323  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0261
   Biowin6 (MITI Non-Linear Model):   0.0028
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9425
 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):  3.35E-008 Pa (2.51E-010 mm Hg)
  Log Koa (Koawin est  ): 18.182
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  89.6 
       Octanol/air (Koa) model:  3.73E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  60.4979 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  68.0979 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.122 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.885 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.825000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.431E+004
      Log Koc:  4.156 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.184E+000  L/mol-sec
  Kb Half-Life at pH 8:       1.547  days   
  Kb Half-Life at pH 7:      15.473  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.674 (BCF = 471.7)
       log Kow used: 5.47 (estimated)

 Volatilization from Water:
    Henry LC:  4.75E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.506E+011  hours   (1.044E+010 days)
    Half-Life from Model Lake : 2.734E+012  hours   (1.139E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              87.89  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    87.15  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       9.1e-005        2.07         1000       
   Water     4.18            1.44e+003    1000       
   Soil      62              2.88e+003    1000       
   Sediment  33.8            1.3e+004     0          
     Persistence Time: 4.23e+003 hr

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