Found 42 results

Search term: MF = 'C_{21}H_{19}ClO_{2}'
ChemSpider 2D Image | 2-{2-[(1E)-1-Chloro-1-penten-1-yl]-4-methoxyphenyl}-3-phenyl-2-cyclopropen-1-one | C21H19ClO2

2-{2-[(1E)-1-Chloro-1-penten-1-yl]-4-methoxyphenyl}-3-phenyl-2-cyclopropen-1-one

  • Molecular FormulaC21H19ClO2
  • Average mass338.827 Da
  • Monoisotopic mass338.107361 Da
  • ChemSpider ID9079147

  • Double-bond stereo - Double-bond stereo

More details:

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

2-{2-[(1E)-1-Chlor-1-penten-1-yl]-4-methoxyphenyl}-3-phenyl-2-cyclopropen-1-on [German] [ACD/IUPAC Name]
2-{2-[(1E)-1-Chloro-1-penten-1-yl]-4-methoxyphenyl}-3-phenyl-2-cyclopropen-1-one [ACD/IUPAC Name]
2-{2-[(1E)-1-Chloro-1-pentén-1-yl]-4-méthoxyphényl}-3-phényl-2-cyclopropén-1-one [French] [ACD/IUPAC Name]
2-Cyclopropen-1-one, 2-[2-[(1E)-1-chloro-1-penten-1-yl]-4-methoxyphenyl]-3-phenyl- [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: 532.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.8±3.0 kJ/mol
Flash Point: 201.4±29.1 °C
Index of Refraction: 1.615
Molar Refractivity: 97.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.01
ACD/LogD (pH 5.5): 5.66
ACD/BCF (pH 5.5): 11712.75
ACD/KOC (pH 5.5): 28440.33
ACD/LogD (pH 7.4): 5.66
ACD/BCF (pH 7.4): 11712.75
ACD/KOC (pH 7.4): 28440.33
Polar Surface Area: 26 Å2
Polarizability: 38.8±0.5 10-24cm3
Surface Tension: 47.0±3.0 dyne/cm
Molar Volume: 280.1±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) =  7.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  442.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.27E-008  (Modified Grain method)
    Subcooled liquid VP: 7.52E-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):  0.005691
       log Kow used: 7.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0030138 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.60E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.778E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.15  (KowWin est)
  Log Kaw used:  -7.569  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.719
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8501
   Biowin2 (Non-Linear Model)     :   0.8560
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5170  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5871  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1897
   Biowin6 (MITI Non-Linear Model):   0.0208
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4361
 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):  0.0001 Pa (7.52E-007 mm Hg)
  Log Koa (Koawin est  ): 14.719
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0299 
       Octanol/air (Koa) model:  129 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.519 
       Mackay model           :  0.705 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  55.8590 E-12 cm3/molecule-sec
      Half-Life =     0.191 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.298 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    27.151949 E-17 cm3/molecule-sec
      Half-Life =     0.042 Days (at 7E11 mol/cm3)
      Half-Life =      1.013 Hrs
   Fraction sorbed to airborne particulates (phi): 0.612 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.646E+004
      Log Koc:  4.937 

 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 = 4.608 (BCF = 4.053e+004)
       log Kow used: 7.15 (estimated)

 Volatilization from Water:
    Henry LC:  6.6E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.633E+006  hours   (6.804E+004 days)
    Half-Life from Model Lake : 1.781E+007  hours   (7.422E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.90  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.12  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       0.00377         0.83         1000       
   Water     1.83            900          1000       
   Soil      37.3            1.8e+003     1000       
   Sediment  60.9            8.1e+003     0          
     Persistence Time: 3.68e+003 hr

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