ChemSpider 2D Image | 3,4-Dimethoxycinnamyl alcohol | C11H14O3

3,4-Dimethoxycinnamyl alcohol

  • Molecular FormulaC11H14O3
  • Average mass194.227 Da
  • Monoisotopic mass194.094299 Da
  • ChemSpider ID4534171

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-(3,4-Dimethoxyphenyl)-2-propen-1-ol [German] [ACD/IUPAC Name]
(2E)-3-(3,4-Dimethoxyphenyl)-2-propen-1-ol [ACD/IUPAC Name]
(2E)-3-(3,4-Diméthoxyphényl)-2-propén-1-ol [French] [ACD/IUPAC Name]
2-Propen-1-ol, 3-(3,4-dimethoxyphenyl)-, (2E)- [ACD/Index Name]
3,4-Dimethoxycinnamyl alcohol
3,4-dimethoxycinnamylic alcohol
(2E)-3-(3,4-dimethoxyphenyl)prop-2-en-1-ol
(E)-3-(3,4-dimethoxyphenyl)allyl alcohol
(E)-3,4-Dimethoxycinnamyl alcohol
[40918-90-9] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS132610 [DBID]
AIDS-132610 [DBID]
NSC626950 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 348.9±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.6±3.0 kJ/mol
Flash Point: 164.8±25.1 °C
Index of Refraction: 1.562
Molar Refractivity: 57.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.52
ACD/LogD (pH 5.5): 1.38
ACD/BCF (pH 5.5): 6.55
ACD/KOC (pH 5.5): 133.60
ACD/LogD (pH 7.4): 1.38
ACD/BCF (pH 7.4): 6.55
ACD/KOC (pH 7.4): 133.60
Polar Surface Area: 39 Å2
Polarizability: 22.6±0.5 10-24cm3
Surface Tension: 39.2±3.0 dyne/cm
Molar Volume: 175.9±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) =  1.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  312.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  80.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.76E-005  (Modified Grain method)
    Subcooled liquid VP: 5.96E-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):  8125
       log Kow used: 1.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2398 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.54E-010  atm-m3/mole
   Group Method:   5.73E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.536E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.49  (KowWin est)
  Log Kaw used:  -7.645  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.135
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0776
   Biowin2 (Non-Linear Model)     :   0.9972
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8137  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8512  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7732
   Biowin6 (MITI Non-Linear Model):   0.8106
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7584
 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):  0.00795 Pa (5.96E-005 mm Hg)
  Log Koa (Koawin est  ): 9.135
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000378 
       Octanol/air (Koa) model:  0.000335 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0135 
       Mackay model           :  0.0293 
       Octanol/air (Koa) model:  0.0261 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  78.9562 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  86.5562 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.626 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.483 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]
   Fraction sorbed to airborne particulates (phi): 0.0214 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  27.56
      Log Koc:  1.440 

 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 = -0.204 (BCF = 0.6245)
       log Kow used: 1.49 (estimated)

 Volatilization from Water:
    Henry LC:  5.73E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.424E+004  hours   (593.4 days)
    Half-Life from Model Lake : 1.555E+005  hours   (6478 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  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       0.191           1.8          1000       
   Water     37              360          1000       
   Soil      62.7            720          1000       
   Sediment  0.0875          3.24e+003    0          
     Persistence Time: 409 hr

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