ChemSpider 2D Image | 1-(4-Biphenylyl)-3-(3-nitrophenyl)-2-propen-1-one | C21H15NO3

1-(4-Biphenylyl)-3-(3-nitrophenyl)-2-propen-1-one

  • Molecular FormulaC21H15NO3
  • Average mass329.349 Da
  • Monoisotopic mass329.105194 Da
  • ChemSpider ID2111545

More details:

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

1-(4-Biphenylyl)-3-(3-nitrophenyl)-2-propen-1-on [German] [ACD/IUPAC Name]
1-(4-Biphenylyl)-3-(3-nitrophenyl)-2-propen-1-one [ACD/IUPAC Name]
1-(4-Biphénylyl)-3-(3-nitrophényl)-2-propén-1-one [French] [ACD/IUPAC Name]
2-Propen-1-one, 1-[1,1'-biphenyl]-4-yl-3-(3-nitrophenyl)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 528.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.3±3.0 kJ/mol
Flash Point: 248.1±22.9 °C
Index of Refraction: 1.657
Molar Refractivity: 98.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.56
ACD/LogD (pH 5.5): 4.42
ACD/BCF (pH 5.5): 1346.00
ACD/KOC (pH 5.5): 6044.62
ACD/LogD (pH 7.4): 4.42
ACD/BCF (pH 7.4): 1346.00
ACD/KOC (pH 7.4): 6044.62
Polar Surface Area: 63 Å2
Polarizability: 38.9±0.5 10-24cm3
Surface Tension: 52.9±3.0 dyne/cm
Molar Volume: 267.0±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) =  5.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  485.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.85E-010  (Modified Grain method)
    Subcooled liquid VP: 6.33E-008 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):  0.1126
       log Kow used: 5.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.060332 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 :   7.02E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.021E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.24  (KowWin est)
  Log Kaw used:  -8.542  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.782
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4206
   Biowin2 (Non-Linear Model)     :   0.0557
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3013  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2468  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2183
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9393
 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):  8.44E-006 Pa (6.33E-008 mm Hg)
  Log Koa (Koawin est  ): 13.782
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.355 
       Octanol/air (Koa) model:  14.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.928 
       Mackay model           :  0.966 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.4443 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  29.1043 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    4.854 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    4.410 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): 0.947 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.564E+005
      Log Koc:  5.194 

 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 = 2.494 (BCF = 312)
       log Kow used: 5.24 (estimated)

 Volatilization from Water:
    Henry LC:  7.02E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.514E+007  hours   (6.307E+005 days)
    Half-Life from Model Lake : 1.651E+008  hours   (6.88E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              83.98  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.26  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       0.00737         7.08         1000       
   Water     6.98            900          1000       
   Soil      66.4            1.8e+003     1000       
   Sediment  26.6            8.1e+003     0          
     Persistence Time: 2.41e+003 hr

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