ChemSpider 2D Image | Longistylin C | C20H22O2

Longistylin C

  • Molecular FormulaC20H22O2
  • Average mass294.388 Da
  • Monoisotopic mass294.161987 Da
  • ChemSpider ID4950242

  • Double-bond stereo - Double-bond stereo

More details:

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

3-Methoxy-4-(3-methyl-2-buten-1-yl)-5-[(E)-2-phenylvinyl]phenol [German] [ACD/IUPAC Name]
3-Methoxy-4-(3-methyl-2-buten-1-yl)-5-[(E)-2-phenylvinyl]phenol [ACD/IUPAC Name]
3-Méthoxy-4-(3-méthyl-2-butén-1-yl)-5-[(E)-2-phénylvinyl]phénol [French] [ACD/IUPAC Name]
64125-60-6 [RN]
Longistylin C
Phenol, 3-methoxy-4-(3-methyl-2-buten-1-yl)-5-[(E)-2-phenylethenyl]- [ACD/Index Name]
[64125-60-6] [RN]
3-methoxy-4-(3-methylbut-2-en-1-yl)-5-[(E)-2-phenylethenyl]phenol
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL445702/
Longistyline C
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 457.6±24.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.5±3.0 kJ/mol
    Flash Point: 237.2±7.8 °C
    Index of Refraction: 1.623
    Molar Refractivity: 95.6±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 6.43
    ACD/LogD (pH 5.5): 5.53
    ACD/BCF (pH 5.5): 9482.99
    ACD/KOC (pH 5.5): 24449.93
    ACD/LogD (pH 7.4): 5.53
    ACD/BCF (pH 7.4): 9425.47
    ACD/KOC (pH 7.4): 24301.63
    Polar Surface Area: 29 Å2
    Polarizability: 37.9±0.5 10-24cm3
    Surface Tension: 42.9±3.0 dyne/cm
    Molar Volume: 270.8±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) =  6.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  414.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  153.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.56E-008  (Modified Grain method)
    Subcooled liquid VP: 7.32E-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):  0.1478
       log Kow used: 6.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.36632 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.71E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.330E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.48  (KowWin est)
  Log Kaw used:  -6.955  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.435
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0379
   Biowin2 (Non-Linear Model)     :   0.9874
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4940  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4762  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1174
   Biowin6 (MITI Non-Linear Model):   0.0355
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0639
 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):  9.76E-005 Pa (7.32E-007 mm Hg)
  Log Koa (Koawin est  ): 13.435
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0307 
       Octanol/air (Koa) model:  6.68 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.526 
       Mackay model           :  0.711 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 345.4756 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 353.0756 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   22.291 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   21.812 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]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.619 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.118E+005
      Log Koc:  5.615 

 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 = 4.288 (BCF = 1.94e+004)
       log Kow used: 6.48 (estimated)

 Volatilization from Water:
    Henry LC:  2.71E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.707E+005  hours   (1.545E+004 days)
    Half-Life from Model Lake : 4.044E+006  hours   (1.685E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.41  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.63  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       0.0041          0.297        1000       
   Water     2.62            900          1000       
   Soil      33.1            1.8e+003     1000       
   Sediment  64.3            8.1e+003     0          
     Persistence Time: 2.96e+003 hr

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