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Search term: MF = 'C_{15}H_{9}NO_{3}'
ChemSpider 2D Image | 3-(3-Nitrophenyl)-1-phenyl-2-propyn-1-one | C15H9NO3

3-(3-Nitrophenyl)-1-phenyl-2-propyn-1-one

  • Molecular FormulaC15H9NO3
  • Average mass251.237 Da
  • Monoisotopic mass251.058243 Da
  • ChemSpider ID1020773

More details:

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

2-Propyn-1-one, 3-(3-nitrophenyl)-1-phenyl- [ACD/Index Name]
3-(3-Nitrophenyl)-1-phenyl-2-propin-1-on [German] [ACD/IUPAC Name]
3-(3-Nitrophenyl)-1-phenyl-2-propyn-1-one [ACD/IUPAC Name]
3-(3-Nitrophényl)-1-phényl-2-propyn-1-one [French] [ACD/IUPAC Name]
129972-90-3 [RN]
3-(3-nitrophenyl)-1-phenylprop-2-yn-1-one
3-(3-nitrophenyl)-1-phenyl-prop-2-yn-1-one
5213-88-7 [RN]
MFCD00560019

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

BIM-0014054.P001 [DBID]
CBMicro_013994 [DBID]
MLS000532224 [DBID]
SMR000137164 [DBID]
ZINC00984397 [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: 413.2±47.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.6±3.0 kJ/mol
    Flash Point: 197.9±22.1 °C
    Index of Refraction: 1.646
    Molar Refractivity: 69.5±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.22
    ACD/LogD (pH 5.5): 3.81
    ACD/BCF (pH 5.5): 461.75
    ACD/KOC (pH 5.5): 2810.54
    ACD/LogD (pH 7.4): 3.81
    ACD/BCF (pH 7.4): 461.75
    ACD/KOC (pH 7.4): 2810.54
    Polar Surface Area: 63 Å2
    Polarizability: 27.6±0.5 10-24cm3
    Surface Tension: 61.8±5.0 dyne/cm
    Molar Volume: 191.6±5.0 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) =  2.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  392.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  162.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5E-007  (Modified Grain method)
    Subcooled liquid VP: 1.28E-005 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):  27.33
       log Kow used: 2.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.77 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.29E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.048E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.97  (KowWin est)
  Log Kaw used:  -7.665  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.635
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4578
   Biowin2 (Non-Linear Model)     :   0.1517
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4739  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3595  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0312
   Biowin6 (MITI Non-Linear Model):   0.0054
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4106
 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):  0.00171 Pa (1.28E-005 mm Hg)
  Log Koa (Koawin est  ): 10.635
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00176 
       Octanol/air (Koa) model:  0.0106 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0597 
       Mackay model           :  0.123 
       Octanol/air (Koa) model:  0.459 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.3549 E-12 cm3/molecule-sec
      Half-Life =     0.942 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.304 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.036000 E-17 cm3/molecule-sec
      Half-Life =    31.833 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.0915 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4141
      Log Koc:  3.617 

 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 = 0.751 (BCF = 5.631)
       log Kow used: 2.97 (estimated)

 Volatilization from Water:
    Henry LC:  5.29E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.754E+006  hours   (7.31E+004 days)
    Half-Life from Model Lake : 1.914E+007  hours   (7.974E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               5.44  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.32  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       0.00436         22           1000       
   Water     13              900          1000       
   Soil      86.7            1.8e+003     1000       
   Sediment  0.277           8.1e+003     0          
     Persistence Time: 1.77e+003 hr

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