ChemSpider 2D Image | (2S)-1-(3,4-Dimethoxyphenyl)-2-propanol | C11H16O3

(2S)-1-(3,4-Dimethoxyphenyl)-2-propanol

  • Molecular FormulaC11H16O3
  • Average mass196.243 Da
  • Monoisotopic mass196.109940 Da
  • ChemSpider ID8373566

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2S)-1-(3,4-Dimethoxyphenyl)-2-propanol [German] [ACD/IUPAC Name]
(2S)-1-(3,4-Dimethoxyphenyl)-2-propanol [ACD/IUPAC Name]
(2S)-1-(3,4-Diméthoxyphényl)-2-propanol [French] [ACD/IUPAC Name]
(2S)-1-(3,4-dimethoxyphenyl)propan-2-ol
(S)-1-(3,4-Dimethoxyphenyl)-propan-2-ol
161121-02-4 [RN]
Benzeneethanol, 3,4-dimethoxy-α-methyl-, (αS)- [ACD/Index Name]
(S)-1-(3,4-Dimethoxy-phenyl)- 2-propanol
(S)-1-(3,4-DIMETHOXYPHENYL)-2-PROPANOL
(S)-1-(3,4-Dimethoxyphenyl)propan-2-ol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [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: 296.6±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 56.6±3.0 kJ/mol
    Flash Point: 133.2±23.2 °C
    Index of Refraction: 1.511
    Molar Refractivity: 55.3±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.44
    ACD/LogD (pH 5.5): 1.44
    ACD/BCF (pH 5.5): 7.33
    ACD/KOC (pH 5.5): 144.85
    ACD/LogD (pH 7.4): 1.44
    ACD/BCF (pH 7.4): 7.33
    ACD/KOC (pH 7.4): 144.85
    Polar Surface Area: 39 Å2
    Polarizability: 21.9±0.5 10-24cm3
    Surface Tension: 35.6±3.0 dyne/cm
    Molar Volume: 184.6±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) =  1.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  294.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  70.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.99E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000187 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):  6009
       log Kow used: 1.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1835.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.34E-009  atm-m3/mole
   Group Method:   1.58E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.004E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.63  (KowWin est)
  Log Kaw used:  -7.261  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.891
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1313
   Biowin2 (Non-Linear Model)     :   0.9984
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7344  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7798  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5994
   Biowin6 (MITI Non-Linear Model):   0.6691
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5122
 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):  0.0249 Pa (0.000187 mm Hg)
  Log Koa (Koawin est  ): 8.891
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00012 
       Octanol/air (Koa) model:  0.000191 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00433 
       Mackay model           :  0.00953 
       Octanol/air (Koa) model:  0.015 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.6881 E-12 cm3/molecule-sec
      Half-Life =     0.185 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.225 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00693 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  23.1
      Log Koc:  1.364 

 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 = -0.096 (BCF = 0.8026)
       log Kow used: 1.63 (estimated)

 Volatilization from Water:
    Henry LC:  1.58E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       5193  hours   (216.4 days)
    Half-Life from Model Lake : 5.676E+004  hours   (2365 days)

 Removal In Wastewater Treatment:
    Total removal:               2.03  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.92  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.263           4.45         1000       
   Water     37.7            900          1000       
   Soil      61.9            1.8e+003     1000       
   Sediment  0.103           8.1e+003     0          
     Persistence Time: 745 hr

    Click to predict properties on the Chemicalize site


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