ChemSpider 2D Image | Nelumol A | C21H30O4

Nelumol A

  • Molecular FormulaC21H30O4
  • Average mass346.461 Da
  • Monoisotopic mass346.214417 Da
  • ChemSpider ID4943854

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-(4-{[(2E)-3,7-Dimethyl-2,6-octadien-1-yl]oxy}-3,5-dimethoxyphenyl)-2-propen-1-ol [German] [ACD/IUPAC Name]
(2E)-3-(4-{[(2E)-3,7-Dimethyl-2,6-octadien-1-yl]oxy}-3,5-dimethoxyphenyl)-2-propen-1-ol [ACD/IUPAC Name]
(2E)-3-(4-{[(2E)-3,7-Diméthyl-2,6-octadién-1-yl]oxy}-3,5-diméthoxyphényl)-2-propén-1-ol [French] [ACD/IUPAC Name]
(E,E)-3-(4-((3,7-Dimethyl-2,6-octadienyl)oxy)-3,5-dimethoxyphenyl)-2-propen-1-ol
2-Propen-1-ol, 3-(4-((3,7-dimethyl-2,6-octadienyl)oxy)-3,5-dimethoxyphenyl)-, (E,E)-
2-Propen-1-ol, 3-[4-[[(2E)-3,7-dimethyl-2,6-octadien-1-yl]oxy]-3,5-dimethoxyphenyl]-, (2E)- [ACD/Index Name]
geranyloxy sinapyl alcohol
Nelumol A
O-Geranylsinapyl alcohol
(2E)-3-(4-{[(2E)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-3,5-dimethoxyphenyl)prop-2-en-1-ol
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.0±0.1 g/cm3
    Boiling Point: 500.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 81.0±3.0 kJ/mol
    Flash Point: 256.5±30.1 °C
    Index of Refraction: 1.540
    Molar Refractivity: 105.2±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 1
    ACD/LogP: 5.20
    ACD/LogD (pH 5.5): 4.49
    ACD/BCF (pH 5.5): 1525.61
    ACD/KOC (pH 5.5): 6611.61
    ACD/LogD (pH 7.4): 4.49
    ACD/BCF (pH 7.4): 1525.61
    ACD/KOC (pH 7.4): 6611.61
    Polar Surface Area: 48 Å2
    Polarizability: 41.7±0.5 10-24cm3
    Surface Tension: 36.1±3.0 dyne/cm
    Molar Volume: 335.3±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) =  5.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  444.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  164.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.26E-010  (Modified Grain method)
    Subcooled liquid VP: 8.86E-009 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):  0.4612
       log Kow used: 5.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.39066 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.53E-010  atm-m3/mole
   Group Method:   1.44E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.222E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.46  (KowWin est)
  Log Kaw used:  -7.732  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.192
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1371
   Biowin2 (Non-Linear Model)     :   0.9974
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4191  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7087  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6691
   Biowin6 (MITI Non-Linear Model):   0.4171
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7240
 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):  1.18E-006 Pa (8.86E-009 mm Hg)
  Log Koa (Koawin est  ): 13.192
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.54 
       Octanol/air (Koa) model:  3.82 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 436.5392 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 444.1392 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   17.641 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   17.339 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    92.824997 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    99.650002 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    17.778 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    16.560 Min (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.6E+004
      Log Koc:  4.204 

 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 = 2.851 (BCF = 709.8)
       log Kow used: 5.46 (estimated)

 Volatilization from Water:
    Henry LC:  1.44E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       7570  hours   (315.4 days)
    Half-Life from Model Lake : 8.274E+004  hours   (3447 days)

 Removal In Wastewater Treatment:
    Total removal:              87.76  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    87.01  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       0.00511         0.197        1000       
   Water     7.59            900          1000       
   Soil      47.5            1.8e+003     1000       
   Sediment  44.9            8.1e+003     0          
     Persistence Time: 1.84e+003 hr

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