ChemSpider 2D Image | MFCD00121537 | C23H24O5

MFCD00121537

  • Molecular FormulaC23H24O5
  • Average mass380.434 Da
  • Monoisotopic mass380.162384 Da
  • ChemSpider ID4651673

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E,5E)-2,5-Bis(3,4-dimethoxybenzyliden)cyclopentanon [German] [ACD/IUPAC Name]
(2E,5E)-2,5-Bis(3,4-dimethoxybenzylidene)cyclopentanone [ACD/IUPAC Name]
(2E,5E)-2,5-Bis(3,4-diméthoxybenzylidène)cyclopentanone [French] [ACD/IUPAC Name]
Cyclopentanone, 2,5-bis[(3,4-dimethoxyphenyl)methylene]-, (2E,5E)- [ACD/Index Name]
MFCD00121537
(2E,5E)-2,5-bis(3,4-dimethoxybenzylidene)cyclopentan-1-one
(2E,5E)-2,5-bis[(3,4-dimethoxyphenyl)methylidene]cyclopentan-1-one
(2E,5E)-2,5-diveratrylidenecyclopentanone
106115-49-5 [RN]
2,5-Bis(3,4-dimethoxybenzylidene)cyclopentanone [ACD/IUPAC Name]
More...

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

MLS000586404 [DBID]
SMR000204767 [DBID]
ZINC04547063 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 585.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.5±3.0 kJ/mol
Flash Point: 254.9±30.2 °C
Index of Refraction: 1.619
Molar Refractivity: 111.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.20
ACD/LogD (pH 5.5): 3.69
ACD/BCF (pH 5.5): 372.53
ACD/KOC (pH 5.5): 2410.14
ACD/LogD (pH 7.4): 3.69
ACD/BCF (pH 7.4): 372.53
ACD/KOC (pH 7.4): 2410.14
Polar Surface Area: 54 Å2
Polarizability: 44.1±0.5 10-24cm3
Surface Tension: 48.5±3.0 dyne/cm
Molar Volume: 316.8±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) =  4.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  489.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.73E-010  (Modified Grain method)
    Subcooled liquid VP: 4.97E-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):  0.8708
       log Kow used: 4.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.011794 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 :   3.66E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.294E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.29  (KowWin est)
  Log Kaw used:  -10.825  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.115
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1009
   Biowin2 (Non-Linear Model)     :   0.9979
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1035  (months      )
   Biowin4 (Primary Survey Model) :   3.5851  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5818
   Biowin6 (MITI Non-Linear Model):   0.2681
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1217
 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):  6.63E-006 Pa (4.97E-008 mm Hg)
  Log Koa (Koawin est  ): 15.115
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.453 
       Octanol/air (Koa) model:  320 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.942 
       Mackay model           :  0.973 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 100.5949 E-12 cm3/molecule-sec
      Half-Life =     0.106 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.276 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    27.299999 E-17 cm3/molecule-sec
      Half-Life =     0.042 Days (at 7E11 mol/cm3)
      Half-Life =      1.007 Hrs
   Fraction sorbed to airborne particulates (phi): 0.958 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.062E+005
      Log Koc:  5.314 

 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 = 2.606 (BCF = 403.7)
       log Kow used: 4.29 (estimated)

 Volatilization from Water:
    Henry LC:  3.66E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.12E+009  hours   (1.3E+008 days)
    Half-Life from Model Lake : 3.404E+010  hours   (1.418E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              44.73  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    44.29  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       4.21e-005       0.722        1000       
   Water     8.09            1.44e+003    1000       
   Soil      87              2.88e+003    1000       
   Sediment  4.88            1.3e+004     0          
     Persistence Time: 3e+003 hr

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