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Search term: YMTGHURFTMANKP-NTUHNPAUSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | (2E)-3-{4-Methoxy-3-[(4-nitrophenoxy)methyl]phenyl}-1-phenyl-2-propen-1-one | C23H19NO5

(2E)-3-{4-Methoxy-3-[(4-nitrophenoxy)methyl]phenyl}-1-phenyl-2-propen-1-one

  • Molecular FormulaC23H19NO5
  • Average mass389.401 Da
  • Monoisotopic mass389.126312 Da
  • ChemSpider ID4662791

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-{4-Methoxy-3-[(4-nitrophenoxy)methyl]phenyl}-1-phenyl-2-propen-1-on [German] [ACD/IUPAC Name]
(2E)-3-{4-Methoxy-3-[(4-nitrophenoxy)methyl]phenyl}-1-phenyl-2-propen-1-one [ACD/IUPAC Name]
(2E)-3-{4-Méthoxy-3-[(4-nitrophénoxy)méthyl]phényl}-1-phényl-2-propén-1-one [French] [ACD/IUPAC Name]
(2E)-3-{4-methoxy-3-[(4-nitrophenoxy)methyl]phenyl}-1-phenylprop-2-en-1-one
2-Propen-1-one, 3-[4-methoxy-3-[(4-nitrophenoxy)methyl]phenyl]-1-phenyl-, (2E)- [ACD/Index Name]
(2E)-3-[4-METHOXY-3-(4-NITROPHENOXYMETHYL)PHENYL]-1-PHENYLPROP-2-EN-1-ONE
(E)-3-[4-methoxy-3-[(4-nitrophenoxy)methyl]phenyl]-1-phenylprop-2-en-1-one
404916-24-1 [RN]

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

ZINC05025027 [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: 590.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.1±3.0 kJ/mol
    Flash Point: 236.8±32.1 °C
    Index of Refraction: 1.638
    Molar Refractivity: 111.5±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 5.43
    ACD/LogD (pH 5.5): 4.75
    ACD/BCF (pH 5.5): 2387.62
    ACD/KOC (pH 5.5): 9110.53
    ACD/LogD (pH 7.4): 4.75
    ACD/BCF (pH 7.4): 2387.62
    ACD/KOC (pH 7.4): 9110.53
    Polar Surface Area: 81 Å2
    Polarizability: 44.2±0.5 10-24cm3
    Surface Tension: 51.6±3.0 dyne/cm
    Molar Volume: 310.4±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) =  5.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  518.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.25E-011  (Modified Grain method)
    Subcooled liquid VP: 9.13E-009 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):  0.03954
       log Kow used: 5.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.015376 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 :   2.58E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.395E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.34  (KowWin est)
  Log Kaw used:  -10.977  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.317
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6559
   Biowin2 (Non-Linear Model)     :   0.6928
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0523  (months      )
   Biowin4 (Primary Survey Model) :   3.3144  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0700
   Biowin6 (MITI Non-Linear Model):   0.0019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5748
 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):  1.22E-006 Pa (9.13E-009 mm Hg)
  Log Koa (Koawin est  ): 16.317
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.46 
       Octanol/air (Koa) model:  5.09E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  55.3629 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  58.0229 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.318 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.212 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): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.615E+004
      Log Koc:  4.935 

 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 = 2.575 (BCF = 376.3)
       log Kow used: 5.34 (estimated)

 Volatilization from Water:
    Henry LC:  2.58E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.478E+009  hours   (1.866E+008 days)
    Half-Life from Model Lake : 4.885E+010  hours   (2.036E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              85.90  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.17  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       0.000125        3.94         1000       
   Water     4.73            1.44e+003    1000       
   Soil      65.7            2.88e+003    1000       
   Sediment  29.6            1.3e+004     0          
     Persistence Time: 4e+003 hr

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