ChemSpider 2D Image | 4-[(1Z)-3-Hydroxy-1-propen-1-yl]-2-methoxyphenol | C10H12O3

4-[(1Z)-3-Hydroxy-1-propen-1-yl]-2-methoxyphenol

  • Molecular FormulaC10H12O3
  • Average mass180.201 Da
  • Monoisotopic mass180.078644 Da
  • ChemSpider ID1266062
  • Double-bond stereo - Double-bond stereo


More details:






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

4-[(1Z)-3-Hydroxy-1-propen-1-yl]-2-methoxyphenol [German] [ACD/IUPAC Name]
4-[(1Z)-3-Hydroxy-1-propen-1-yl]-2-methoxyphenol [ACD/IUPAC Name]
4-[(1Z)-3-Hydroxy-1-propén-1-yl]-2-méthoxyphénol [French] [ACD/IUPAC Name]
4-[(1Z)-3-hydroxyprop-1-en-1-yl]-2-methoxyphenol
Phenol, 4-[(1Z)-3-hydroxy-1-propen-1-yl]-2-methoxy- [ACD/Index Name]
(Z)-coniferyl alcohol
207-277-9 [EINECS]
3-(4-Hydroxy-3-methoxyphenyl)-2-propen-1-ol
4-(3-hydroxyprop-1-en-1-yl)-2-methoxyphenol
4-(3-hydroxyprop-1-enyl)-2-methoxyphenol
More...

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

AI3-36149 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 332.2±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 60.7±3.0 kJ/mol
Flash Point: 166.7±25.1 °C
Index of Refraction: 1.612
Molar Refractivity: 52.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.92
ACD/LogD (pH 5.5): 0.88
ACD/BCF (pH 5.5): 2.75
ACD/KOC (pH 5.5): 71.80
ACD/LogD (pH 7.4): 0.88
ACD/BCF (pH 7.4): 2.74
ACD/KOC (pH 7.4): 71.64
Polar Surface Area: 50 Å2
Polarizability: 20.7±0.5 10-24cm3
Surface Tension: 49.4±3.0 dyne/cm
Molar Volume: 150.3±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) =  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




                    

Click to predict properties on the Chemicalize site





Feedback Form