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ChemSpider 2D Image | 4-[(1E)-3-Hydroxy(3-~13~C)-1-propen-1-yl]-2-methoxyphenol | C913CH12O3

4-[(1E)-3-Hydroxy(3-13C)-1-propen-1-yl]-2-methoxyphenol

  • Molecular FormulaC913CH12O3
  • Average mass181.193 Da
  • Monoisotopic mass181.082001 Da
  • ChemSpider ID10354881
  • Double-bond stereo - Double-bond stereo

    Non-standard isotope - Non-standard isotope


More details:





Date of deprecation: 11:11, Feb 21, 2014
Reason for deprecation: Deprecate record: there are no supporting data sources.

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

Density: 1.2±0.0 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.612
Molar Refractivity: 52.2±0.0 cm3
#H bond acceptors:
#H bond donors:
#Freely Rotating Bonds:
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area:
Polarizability: 20.7±0.0 10-24cm3
Surface Tension: 49.4±0.0 dyne/cm
Molar Volume: 150.3±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) =  1.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  325.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  96.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.84E-006  (Modified Grain method)
    MP  (exp database):  74 deg C
    BP  (exp database):  164 @ 3 mm Hg deg C
    Subcooled liquid VP: 2.57E-005 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):  1.721e+004
       log Kow used: 1.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.344e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.75E-013  atm-m3/mole
   Group Method:   8.68E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.218E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.19  (KowWin est)
  Log Kaw used:  -10.399  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.589
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0682
   Biowin2 (Non-Linear Model)     :   0.9912
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9592  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8340  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6835
   Biowin6 (MITI Non-Linear Model):   0.7320
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7407
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00343 Pa (2.57E-005 mm Hg)
  Log Koa (Koawin est  ): 11.589
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000875 
       Octanol/air (Koa) model:  0.0953 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0307 
       Mackay model           :  0.0655 
       Octanol/air (Koa) model:  0.884 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  87.8818 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  95.4818 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.461 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.344 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.825000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0481 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  62.7
      Log Koc:  1.797 

 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 = -0.436 (BCF = 0.3667)
       log Kow used: 1.19 (estimated)

 Volatilization from Water:
    Henry LC:  8.68E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 9.055E+007  hours   (3.773E+006 days)
    Half-Life from Model Lake : 9.878E+008  hours   (4.116E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       0.000194        1.69         1000       
   Water     32.8            360          1000       
   Soil      67.1            720          1000       
   Sediment  0.0688          3.24e+003    0          
     Persistence Time: 622 hr




                    

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