Found 522 results

Search term: MF = 'C_{18}H_{12}N_{2}O_{3}'
ChemSpider 2D Image | (2E,4E)-2-Benzoyl-5-(2-nitrophenyl)-2,4-pentadienenitrile | C18H12N2O3

(2E,4E)-2-Benzoyl-5-(2-nitrophenyl)-2,4-pentadienenitrile

  • Molecular FormulaC18H12N2O3
  • Average mass304.299 Da
  • Monoisotopic mass304.084778 Da
  • ChemSpider ID5018573

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E,4E)-2-Benzoyl-5-(2-nitrophenyl)-2,4-pentadienenitrile [ACD/IUPAC Name]
(2E,4E)-2-Benzoyl-5-(2-nitrophényl)-2,4-pentadiènenitrile [French] [ACD/IUPAC Name]
(2E,4E)-2-Benzoyl-5-(2-nitrophenyl)-2,4-pentadiennitril [German] [ACD/IUPAC Name]
Benzenepropanenitrile, α-[(2E)-3-(2-nitrophenyl)-2-propen-1-ylidene]-β-oxo-, (αE)- [ACD/Index Name]
(2E,4E)-2-[(E,E)-benzoyl]-5-(2-nitrophenyl)penta-2,4-dienenitrile
(2E,4E)-2-Benzoyl-5-(2-nitrophenyl)penta-2,4-dienenitrile
(2E,4E)-5-(2-nitrophenyl)-2-(phenylcarbonyl)penta-2,4-dienenitrile
1025224-57-0 [RN]
MFCD01567422 [MDL number]
MS-7694

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

ZINC02380740 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 519.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.2±3.0 kJ/mol
Flash Point: 267.8±30.1 °C
Index of Refraction: 1.655
Molar Refractivity: 87.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.01
ACD/LogD (pH 5.5): 3.44
ACD/BCF (pH 5.5): 240.50
ACD/KOC (pH 5.5): 1762.03
ACD/LogD (pH 7.4): 3.44
ACD/BCF (pH 7.4): 240.50
ACD/KOC (pH 7.4): 1762.03
Polar Surface Area: 87 Å2
Polarizability: 34.6±0.5 10-24cm3
Surface Tension: 58.3±3.0 dyne/cm
Molar Volume: 238.0±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) =  5.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  469.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.89E-009  (Modified Grain method)
    Subcooled liquid VP: 1.64E-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):  0.04494
       log Kow used: 5.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.648 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.57E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.575E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.57  (KowWin est)
  Log Kaw used:  -9.979  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.549
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7396
   Biowin2 (Non-Linear Model)     :   0.8974
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2743  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2178  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0988
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6311
 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):  2.19E-005 Pa (1.64E-007 mm Hg)
  Log Koa (Koawin est  ): 15.549
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.137 
       Octanol/air (Koa) model:  869 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.832 
       Mackay model           :  0.916 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.6466 E-12 cm3/molecule-sec
      Half-Life =     0.846 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.149 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.486000 E-17 cm3/molecule-sec
      Half-Life =     2.358 Days (at 7E11 mol/cm3)
      Half-Life =     56.593 Hrs
   Fraction sorbed to airborne particulates (phi): 0.874 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8707
      Log Koc:  3.940 

 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 = 2.749 (BCF = 560.4)
       log Kow used: 5.57 (estimated)

 Volatilization from Water:
    Henry LC:  2.57E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.974E+008  hours   (1.656E+007 days)
    Half-Life from Model Lake : 4.335E+009  hours   (1.806E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              89.10  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.35  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       9.78e-005       14.9         1000       
   Water     5.08            900          1000       
   Soil      57.9            1.8e+003     1000       
   Sediment  37.1            8.1e+003     0          
     Persistence Time: 2.84e+003 hr

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