(1S,2S)-1-(3,4-Dimethoxyphenyl)-2-{2-methoxy-4-[(1E)-1-propen-1-yl]phenoxy}-1-propanol

Molecular FormulaC₂₁H₂₆O₅
Average mass358.428 Da
Monoisotopic mass358.178009 Da
ChemSpider ID4944671

- Double-bond stereo
- 2 of 2 defined stereocentres

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Names and Synonyms

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

(1S,2S)-1-(3,4-Dimethoxyphenyl)-2-{2-methoxy-4-[(1E)-1-propen-1-yl]phenoxy}-1-propanol [German] [ACD/IUPAC Name]

(1S,2S)-1-(3,4-Dimethoxyphenyl)-2-{2-methoxy-4-[(1E)-1-propen-1-yl]phenoxy}-1-propanol [ACD/IUPAC Name]

(1S,2S)-1-(3,4-Diméthoxyphényl)-2-{2-méthoxy-4-[(1E)-1-propén-1-yl]phénoxy}-1-propanol [French] [ACD/IUPAC Name]

Benzenemethanol, 3,4-dimethoxy-α-[(1S)-1-[2-methoxy-4-[(1E)-1-propen-1-yl]phenoxy]ethyl]-, (αS)- [ACD/Index Name]

(±)-threo-1-(3,4-dimethoxyphenyl)-2-(2-methoxy-4-((E)-prop-1-enyl)phenoxy)propan-1-ol

(1S,2S)-1-(3,4-dimethoxyphenyl)-2-{2-methoxy-4-[(1E)-prop-1-en-1-yl]phenoxy}propan-1-ol

68143-83-9 [RN]

Benzenemethanol, 3,4-dimethoxy-α-((1S)-1-(2-methoxy-4-(1E)-1-propenylphenoxy)ethyl)-, (αS)-

https://www.ebi.ac.uk/chembl/compound_reportcard/CHEMBL464725/

Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon

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

Density:	1.1±0.1 g/cm³
Boiling Point:	525.0±50.0 °C at 760 mmHg
Vapour Pressure:	0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization:	84.1±3.0 kJ/mol
Flash Point:	271.3±30.1 °C
Index of Refraction:	1.567
Molar Refractivity:	104.1±0.3 cm³
#H bond acceptors:	5
#H bond donors:	1
#Freely Rotating Bonds:	8
#Rule of 5 Violations:	0

ACD/LogP:	3.69
ACD/LogD (pH 5.5):	3.16
ACD/BCF (pH 5.5):	149.10
ACD/KOC (pH 5.5):	1251.34
ACD/LogD (pH 7.4):	3.16
ACD/BCF (pH 7.4):	149.10
ACD/KOC (pH 7.4):	1251.34
Polar Surface Area:	57 Å²
Polarizability:	41.3±0.5 10^-24cm³
Surface Tension:	40.0±3.0 dyne/cm
Molar Volume:	318.8±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) =  3.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  452.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.43E-010  (Modified Grain method)
    Subcooled liquid VP: 5.1E-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):  12.94
       log Kow used: 3.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.8523 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Benzyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.76E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.212E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.68  (KowWin est)
  Log Kaw used:  -10.948  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.628
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2633
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3346  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7685  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5912
   Biowin6 (MITI Non-Linear Model):   0.3800
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4307
 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):  6.8E-007 Pa (5.1E-009 mm Hg)
  Log Koa (Koawin est  ): 14.628
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.41 
       Octanol/air (Koa) model:  104 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 143.8582 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 151.4582 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.892 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.847 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): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.029E+004
      Log Koc:  4.481 

 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 = 1.480 (BCF = 30.22)
       log Kow used: 3.68 (estimated)

 Volatilization from Water:
    Henry LC:  2.76E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.016E+009  hours   (1.673E+008 days)
    Half-Life from Model Lake : 4.381E+010  hours   (1.826E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              17.82  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.59  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       0.000421        1.24         1000       
   Water     11.4            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  1.26            8.1e+003     0          
     Persistence Time: 1.85e+003 hr

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(1S,2S)-1-(3,4-Dimethoxyphenyl)-2-{2-methoxy-4-[(1E)-1-propen-1-yl]phenoxy}-1-propanol

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