Found 454 results

Search term: MF = 'C_{21}H_{24}O_{2}'
ChemSpider 2D Image | 9-(4-Methoxybenzylidene)-2,3,4,5,6,7,8,9-octahydro-1H-xanthene | C21H24O2

9-(4-Methoxybenzylidene)-2,3,4,5,6,7,8,9-octahydro-1H-xanthene

  • Molecular FormulaC21H24O2
  • Average mass308.414 Da
  • Monoisotopic mass308.177643 Da
  • ChemSpider ID1154380

More details:

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

1H-Xanthene, 2,3,4,5,6,7,8,9-octahydro-9-[(4-methoxyphenyl)methylene]- [ACD/Index Name]
9-(4-Methoxybenzyliden)-2,3,4,5,6,7,8,9-octahydro-1H-xanthen [German] [ACD/IUPAC Name]
9-(4-Methoxybenzylidene)-2,3,4,5,6,7,8,9-octahydro-1H-xanthene [ACD/IUPAC Name]
9-(4-Méthoxybenzylidène)-2,3,4,5,6,7,8,9-octahydro-1H-xanthène [French] [ACD/IUPAC Name]
331840-65-4 [RN]
9-[(4-methoxyphenyl)methylidene]-1,2,3,4,5,6,7,8-octahydroxanthene
AC1LQPSN
AGN-PC-0K4HJ2
AKOS004906732
Ambcb5154009
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC01232465 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 520.2±43.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.3±3.0 kJ/mol
Flash Point: 209.9±27.7 °C
Index of Refraction: 1.598
Molar Refractivity: 92.2±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.64
ACD/LogD (pH 5.5): 4.84
ACD/BCF (pH 5.5): 2821.26
ACD/KOC (pH 5.5): 10266.50
ACD/LogD (pH 7.4): 4.84
ACD/BCF (pH 7.4): 2821.26
ACD/KOC (pH 7.4): 10266.50
Polar Surface Area: 18 Å2
Polarizability: 36.5±0.5 10-24cm3
Surface Tension: 44.8±5.0 dyne/cm
Molar Volume: 270.3±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) =  7.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  409.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  150.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.6E-007  (Modified Grain method)
    Subcooled liquid VP: 4.94E-006 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):  0.003459
       log Kow used: 7.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.42855 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.050E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3853
   Biowin2 (Non-Linear Model)     :   0.0723
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4508  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4701  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1886
   Biowin6 (MITI Non-Linear Model):   0.0605
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7381
 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):  0.000659 Pa (4.94E-006 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00455 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.141 
       Mackay model           :  0.267 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 330.7067 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.287 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   418.063721 E-17 cm3/molecule-sec
      Half-Life =     0.003 Days (at 7E11 mol/cm3)
      Half-Life =      3.947 Min
   Fraction sorbed to airborne particulates (phi): 0.204 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.62E+004
      Log Koc:  4.750 

 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 = 3.971 (BCF = 9360)
       log Kow used: 7.61 (estimated)

 Volatilization from Water:
    Henry LC:  3.05E-005 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River:       35.5  hours   (1.479 days)
    Half-Life from Model Lake :      534.5  hours   (22.27 days)

 Removal In Wastewater Treatment:
    Total removal:              93.99  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.21  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       0.000951        0.0606       1000       
   Water     1.97            900          1000       
   Soil      28.2            1.8e+003     1000       
   Sediment  69.8            8.1e+003     0          
     Persistence Time: 3.07e+003 hr

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