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ChemSpider 2D Image | 1,3-Dimethoxy-2-(3-methyl-2-buten-1-yl)-5-[(E)-2-phenylvinyl]benzene | C21H24O2

1,3-Dimethoxy-2-(3-methyl-2-buten-1-yl)-5-[(E)-2-phenylvinyl]benzene

  • Molecular FormulaC21H24O2
  • Average mass308.414 Da
  • Monoisotopic mass308.177643 Da
  • ChemSpider ID13291922

  • Double-bond stereo - Double-bond stereo

More details:

Date of deprecation: 11:53, May 7, 2024
Reason for deprecation: Deprecate record:

If you believe this record was deprecated in error, please use the Comment on this record button to contact the ChemSpider team.

Common reasons for deprecation are:
  • Chemically impossible structures (eg. incorrect valence atoms)
  • Lack of any linking data sources
  • Poor depiction of a structure that is already in ChemSpider

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

Density: 1.0±0.0 g/cm3
Boiling Point: 430.5±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.0 mmHg at 25°C
Enthalpy of Vaporization: 66.0±0.0 kJ/mol
Flash Point: 155.3±0.0 °C
Index of Refraction: 1.592
Molar Refractivity: 100.4±0.0 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.76
ACD/LogD (pH 5.5): 6.76
ACD/BCF (pH 5.5): 80413.02
ACD/KOC (pH 5.5): 112930.84
ACD/LogD (pH 7.4): 6.76
ACD/BCF (pH 7.4): 80413.02
ACD/KOC (pH 7.4): 112930.84
Polar Surface Area: 18 Å2
Polarizability: 39.8±0.0 10-24cm3
Surface Tension: 37.7±0.0 dyne/cm
Molar Volume: 296.4±0.0 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) =  7.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  403.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  135.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.35E-007  (Modified Grain method)
    Subcooled liquid VP: 6.97E-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):  0.01068
       log Kow used: 7.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.006353 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.54E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.033E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.04  (KowWin est)
  Log Kaw used:  -4.201  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.241
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0473
   Biowin2 (Non-Linear Model)     :   0.9959
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3485  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4934  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2071
   Biowin6 (MITI Non-Linear Model):   0.0545
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0816
 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):  0.000929 Pa (6.97E-006 mm Hg)
  Log Koa (Koawin est  ): 11.241
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00323 
       Octanol/air (Koa) model:  0.0428 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.104 
       Mackay model           :  0.205 
       Octanol/air (Koa) model:  0.774 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 346.1652 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 353.7652 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   22.247 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   21.769 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    55.599998 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    68.199997 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    29.681 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    24.197 Min (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.155 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.81E+005
      Log Koc:  5.258 

 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 = 4.757 (BCF = 5.711e+004)
       log Kow used: 7.04 (estimated)

 Volatilization from Water:
    Henry LC:  1.54E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      669.5  hours   (27.89 days)
    Half-Life from Model Lake :       7451  hours   (310.4 days)

 Removal In Wastewater Treatment:
    Total removal:              93.86  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.08  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       0.00471         0.297        1000       
   Water     2.13            900          1000       
   Soil      28.8            1.8e+003     1000       
   Sediment  69.1            8.1e+003     0          
     Persistence Time: 3.01e+003 hr

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