Found 1 result

Search term: KJHHAPASNNVTSN-KPKJPENVSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | 4'-Methoxychalcone | C16H14O2

4'-Methoxychalcone

  • Molecular FormulaC16H14O2
  • Average mass238.281 Da
  • Monoisotopic mass238.099380 Da
  • ChemSpider ID557050

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-1-(4-Methoxyphenyl)-3-phenyl-2-propen-1-on [German] [ACD/IUPAC Name]
(2E)-1-(4-Methoxyphenyl)-3-phenyl-2-propen-1-one [ACD/IUPAC Name]
(2E)-1-(4-Méthoxyphényl)-3-phényl-2-propén-1-one [French] [ACD/IUPAC Name]
(2E)-1-(4-Methoxyphenyl)-3-phenylprop-2-en-1-one [ACD/IUPAC Name]
(E)-1-(4-Methoxyphenyl)-3-phenylprop-2-en-1-one [ACD/IUPAC Name]
1OR DV1U1R &&E Form [WLN]
2051347 [Beilstein]
22966-19-4 [RN]
2-Propen-1-one, 1-(4-methoxyphenyl)-3-phenyl-, (2E)- [ACD/Index Name]
4'-Methoxychalcone [ACD/IUPAC Name]
More...

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

BM45N45FIZ [DBID]
157465_ALDRICH [DBID]
AI3-25493 [DBID]
CBDivE_001976 [DBID]
CCRIS 2231 [DBID]
KBio2_000960 [DBID]
KBio2_003528 [DBID]
KBio2_006096 [DBID]
KBio3_002361 [DBID]
KBioGR_002136 [DBID]
More...

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

Density: 1.1±0.1 g/cm3
Boiling Point: 397.5±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.8±3.0 kJ/mol
Flash Point: 180.5±21.4 °C
Index of Refraction: 1.606
Molar Refractivity: 73.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.18
ACD/LogD (pH 5.5): 3.56
ACD/BCF (pH 5.5): 297.64
ACD/KOC (pH 5.5): 2052.43
ACD/LogD (pH 7.4): 3.56
ACD/BCF (pH 7.4): 297.64
ACD/KOC (pH 7.4): 2052.43
Polar Surface Area: 26 Å2
Polarizability: 29.3±0.5 10-24cm3
Surface Tension: 43.0±3.0 dyne/cm
Molar Volume: 213.8±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) =  3.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  355.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  111.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.38E-005  (Modified Grain method)
    Subcooled liquid VP: 9.85E-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):  17.61
       log Kow used: 3.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.538 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 :   1.37E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.457E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.74  (KowWin est)
  Log Kaw used:  -6.252  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.992
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9009
   Biowin2 (Non-Linear Model)     :   0.9616
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6140  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5637  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4030
   Biowin6 (MITI Non-Linear Model):   0.2612
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2451
 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):  0.0131 Pa (9.85E-005 mm Hg)
  Log Koa (Koawin est  ): 9.992
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000228 
       Octanol/air (Koa) model:  0.00241 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00818 
       Mackay model           :  0.0179 
       Octanol/air (Koa) model:  0.162 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.0056 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  44.6656 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    3.056 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.874 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): 0.0131 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2556
      Log Koc:  3.408 

 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 = 1.339 (BCF = 21.81)
       log Kow used: 3.74 (estimated)

 Volatilization from Water:
    Henry LC:  1.37E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.597E+004  hours   (2749 days)
    Half-Life from Model Lake : 7.198E+005  hours   (2.999E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              19.74  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.50  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       0.0671          4.95         1000       
   Water     13.3            900          1000       
   Soil      84.9            1.8e+003     1000       
   Sediment  1.71            8.1e+003     0          
     Persistence Time: 1.5e+003 hr

Click to predict properties on the Chemicalize site


Advertisement